2-[[4-[(2-phenyl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]acetic acid

C18H17N5O3 — CID 146148396

IUPAC2-[[4-[(2-phenyl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(NCc2ncnn2-c2ccccc2)cc1
InChIInChI=1S/C18H17N5O3/c24-17(25)11-20-18(26)13-6-8-14(9-7-13)19-10-16-21-12-22-23(16)15-4-2-1-3-5-15/h1-9,12,19H,10-11H2,(H,20,26)(H,24,25)
InChIKeyAVKXOVPKXLWSAJ-UHFFFAOYSA-N
MW351.37 g/mol
LogP1.69
Rot. Bonds7

About 2-[[4-[(2-phenyl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]acetic acid

2-[[4-[(2-phenyl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]acetic acid (PubChem CID 146148396) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 2-[[4-[(2-phenyl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(2-phenyl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]acetic acid
PubChem CID146148396
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name2-[[4-[(2-phenyl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(NCc2ncnn2-c2ccccc2)cc1
InChIInChI=1S/C18H17N5O3/c24-17(25)11-20-18(26)13-6-8-14(9-7-13)19-10-16-21-12-22-23(16)15-4-2-1-3-5-15/h1-9,12,19H,10-11H2,(H,20,26)(H,24,25)
InChIKeyAVKXOVPKXLWSAJ-UHFFFAOYSA-N
XLogP1.69
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(aminomethyl)-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyridine-3-carboxamide
CID 166363555
N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 107447340
2-benzamidoacetic acid;hydrofluoride
CID 174760685
N-hydroxy-4-[[2-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylamino]benzamide
CID 164619515
4-[[2-(4-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide
CID 164618112
N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-yloxypyridine-3-carboxamide
CID 100642548
4-(carboxymethylcarbamoyl)benzoic acid
CID 166957862
bis(2-aminoacetic acid);2-benzamidoacetic acid
CID 175296236
3-[[4-[(2-hydroxyphenyl)methylamino]benzoyl]amino]propanoic acid
CID 22944663
2-[[4-[(2-fluorobenzoyl)amino]benzoyl]amino]acetic acid
CID 45435138
2-[[4-[(3-amino-2,2-dimethylpropanoyl)amino]benzoyl]amino]acetic acid
CID 115426496
2-(2-phenyl-1,2,4-triazol-3-yl)ethanamine
CID 84661566

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-phenyl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[(2-phenyl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]acetic acid (CID 146148396) is 2-[[4-[(2-phenyl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[(2-phenyl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[(2-phenyl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1ccc(NCc2ncnn2-c2ccccc2)cc1.
What is the InChIKey of 2-[[4-[(2-phenyl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]acetic acid?
The InChIKey is AVKXOVPKXLWSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c24-17(25)11-20-18(26)13-6-8-14(9-7-13)19-10-16-21-12-22-23(16)15-4-2-1-3-5-15/h1-9,12,19H,10-11H2,(H,20,26)(H,24,25).
What are the key properties of 2-[[4-[(2-phenyl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]acetic acid?
2-[[4-[(2-phenyl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]acetic acid has a molecular weight of 351.37 g/mol, XLogP of 1.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-phenyl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]acetic acid is sourced from PubChem (CID 146148396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).