Metabolite Triazole

Name
Triazole
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
EM7554254W
CAS number
Not Available
Weight
Average: 69.067
Monoisotopic: 69.032697109
Chemical Formula
C2H3N3
InChI Key
QWENRTYMTSOGBR-UHFFFAOYSA-N
InChI
InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)
IUPAC Name
1H-1,2,3-triazole
SMILES
N1C=CN=N1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dl-9000000000-2846cb708e59bdd9ed2d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-840c3857c18c77618995
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-3b7a0886fb5d5e1bd8c7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-2d3ffdd98b1e19f10f7e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-69a9935a2eacfde8edce
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-c1514105360dc2e66387
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-117.84305
predicted
DeepCCS 1.0 (2019)
[M+H]+120.158936
predicted
DeepCCS 1.0 (2019)
[M+Na]+128.2733
predicted
DeepCCS 1.0 (2019)
ChemSpider
60839
ChEBI
35565
ChEMBL
CHEMBL2148102
ZINC
ZINC000004807252
PDBe Ligand
HUH
Wikipedia
Triazole
Predicted Properties
PropertyValueSource
Water Solubility555.0 mg/mLALOGPS
logP-0.73ALOGPS
logP-0.1Chemaxon
logS0.9ALOGPS
pKa (Strongest Acidic)9.22Chemaxon
pKa (Strongest Basic)0.87Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area41.57 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity18.1 m3·mol-1Chemaxon
Polarizability5.88 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon