2-[1-[(4-azidophenyl)methyl]triazol-4-yl]ethyl methanesulfonate

C12H14N6O3S — CID 59668081

IUPAC2-[1-[(4-azidophenyl)methyl]triazol-4-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1cn(Cc2ccc(N=[N+]=[N-])cc2)nn1
InChIInChI=1S/C12H14N6O3S/c1-22(19,20)21-7-6-12-9-18(17-15-12)8-10-2-4-11(5-3-10)14-16-13/h2-5,9H,6-8H2,1H3
InChIKeyCIBPLAVCXFKDMC-UHFFFAOYSA-N
MW322.35 g/mol
LogP1.79
Rot. Bonds7

About 2-[1-[(4-azidophenyl)methyl]triazol-4-yl]ethyl methanesulfonate

2-[1-[(4-azidophenyl)methyl]triazol-4-yl]ethyl methanesulfonate (PubChem CID 59668081) has the molecular formula C12H14N6O3S and a molecular weight of 322.35 g/mol. Its IUPAC name is 2-[1-[(4-azidophenyl)methyl]triazol-4-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[1-[(4-azidophenyl)methyl]triazol-4-yl]ethyl methanesulfonate
PubChem CID59668081
Molecular FormulaC12H14N6O3S
Molecular Weight322.35 g/mol
Exact Mass322.08
IUPAC Name2-[1-[(4-azidophenyl)methyl]triazol-4-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1cn(Cc2ccc(N=[N+]=[N-])cc2)nn1
InChIInChI=1S/C12H14N6O3S/c1-22(19,20)21-7-6-12-9-18(17-15-12)8-10-2-4-11(5-3-10)14-16-13/h2-5,9H,6-8H2,1H3
InChIKeyCIBPLAVCXFKDMC-UHFFFAOYSA-N
XLogP1.79
TPSA122.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(4-methylsulfonylphenyl)methyl]triazol-4-yl]ethanamine
CID 45490104
1-(azidomethyl)-4-nitrobenzene;2-[1-[(4-azidophenyl)methyl]triazol-4-yl]ethanol;but-3-yn-1-ol;methane;2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanol
CID 158730993
4-(2-chloroethyl)-1-[(4-ethylphenyl)methyl]triazole
CID 62401767
4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[[4-[[4-[2,2-bis(diethoxyphosphoryl)ethyl]triazol-1-yl]methyl]phenyl]methyl]triazole
CID 16753512
3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid
CID 107460775
1-benzyl-4-(2-phenylethyl)triazole
CID 56666792
1-benzyl-4-[2-(4-propylphenyl)ethyl]triazole
CID 112717132
[1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 62054469
3-[1-(pyridin-4-ylmethyl)triazol-4-yl]propanoic acid
CID 107460588
4-[[4-(ethoxymethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 167810001
5-[1-[(4-ethylphenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538791
2-(1-benzyltriazol-4-yl)ethanamine
CID 83638080

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-azidophenyl)methyl]triazol-4-yl]ethyl methanesulfonate?
The IUPAC name of 2-[1-[(4-azidophenyl)methyl]triazol-4-yl]ethyl methanesulfonate (CID 59668081) is 2-[1-[(4-azidophenyl)methyl]triazol-4-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[1-[(4-azidophenyl)methyl]triazol-4-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[1-[(4-azidophenyl)methyl]triazol-4-yl]ethyl methanesulfonate is CS(=O)(=O)OCCc1cn(Cc2ccc(N=[N+]=[N-])cc2)nn1.
What is the InChIKey of 2-[1-[(4-azidophenyl)methyl]triazol-4-yl]ethyl methanesulfonate?
The InChIKey is CIBPLAVCXFKDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O3S/c1-22(19,20)21-7-6-12-9-18(17-15-12)8-10-2-4-11(5-3-10)14-16-13/h2-5,9H,6-8H2,1H3.
What are the key properties of 2-[1-[(4-azidophenyl)methyl]triazol-4-yl]ethyl methanesulfonate?
2-[1-[(4-azidophenyl)methyl]triazol-4-yl]ethyl methanesulfonate has a molecular weight of 322.35 g/mol, XLogP of 1.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-azidophenyl)methyl]triazol-4-yl]ethyl methanesulfonate is sourced from PubChem (CID 59668081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).