2-[[cyano-(1-phenyltriazol-4-yl)methyl]amino]acetic acid

C12H11N5O2 — CID 170320278

IUPAC2-[[cyano-(1-phenyltriazol-4-yl)methyl]amino]acetic acid
SMILESN#CC(NCC(=O)O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C12H11N5O2/c13-6-10(14-7-12(18)19)11-8-17(16-15-11)9-4-2-1-3-5-9/h1-5,8,10,14H,7H2,(H,18,19)
InChIKeyVHVVSCONBKIJRK-UHFFFAOYSA-N
MW257.25 g/mol
LogP0.51
Rot. Bonds5

About 2-[[cyano-(1-phenyltriazol-4-yl)methyl]amino]acetic acid

2-[[cyano-(1-phenyltriazol-4-yl)methyl]amino]acetic acid (PubChem CID 170320278) has the molecular formula C12H11N5O2 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-[[cyano-(1-phenyltriazol-4-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[cyano-(1-phenyltriazol-4-yl)methyl]amino]acetic acid
PubChem CID170320278
Molecular FormulaC12H11N5O2
Molecular Weight257.25 g/mol
Exact Mass257.09
IUPAC Name2-[[cyano-(1-phenyltriazol-4-yl)methyl]amino]acetic acid
SMILESN#CC(NCC(=O)O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C12H11N5O2/c13-6-10(14-7-12(18)19)11-8-17(16-15-11)9-4-2-1-3-5-9/h1-5,8,10,14H,7H2,(H,18,19)
InChIKeyVHVVSCONBKIJRK-UHFFFAOYSA-N
XLogP0.51
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyano-1-phenyltriazole-4-carboxamide
CID 79194691
3-[(1-phenyltriazole-4-carbonyl)amino]butanoic acid
CID 43360787
(2S)-2-amino-4-methyl-N-[1-(1-phenyltriazol-4-yl)ethyl]pentanamide
CID 119822438
4-(1-chloroethyl)-1-phenyltriazole
CID 71756176
3-(1-phenyltriazol-4-yl)propanoic acid
CID 15619013
4-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]benzonitrile
CID 155935300
2-[[cyano-(3-hydroxyphenyl)methyl]amino]acetic acid
CID 84816456
2-amino-N-[1-(1-phenyltriazol-4-yl)ethyl]pentanamide;hydrochloride
CID 119345704
N-[1-(1-phenyltriazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 71917956
[2,3-diacetyloxy-3-(1-phenyltriazol-4-yl)propyl] acetate
CID 600107
4-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120674668
2-amino-2-methyl-N-[1-(1-phenyltriazol-4-yl)ethyl]pentanamide;hydrochloride
CID 119822435

Frequently Asked Questions

What is the IUPAC name of 2-[[cyano-(1-phenyltriazol-4-yl)methyl]amino]acetic acid?
The IUPAC name of 2-[[cyano-(1-phenyltriazol-4-yl)methyl]amino]acetic acid (CID 170320278) is 2-[[cyano-(1-phenyltriazol-4-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[cyano-(1-phenyltriazol-4-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[cyano-(1-phenyltriazol-4-yl)methyl]amino]acetic acid is N#CC(NCC(=O)O)c1cn(-c2ccccc2)nn1.
What is the InChIKey of 2-[[cyano-(1-phenyltriazol-4-yl)methyl]amino]acetic acid?
The InChIKey is VHVVSCONBKIJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2/c13-6-10(14-7-12(18)19)11-8-17(16-15-11)9-4-2-1-3-5-9/h1-5,8,10,14H,7H2,(H,18,19).
What are the key properties of 2-[[cyano-(1-phenyltriazol-4-yl)methyl]amino]acetic acid?
2-[[cyano-(1-phenyltriazol-4-yl)methyl]amino]acetic acid has a molecular weight of 257.25 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyano-(1-phenyltriazol-4-yl)methyl]amino]acetic acid is sourced from PubChem (CID 170320278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).