3-[[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]benzoic acid

C18H16N4O3 — CID 146087508

IUPAC3-[[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]benzoic acid
SMILESCc1cc(-n2cncn2)ccc1C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C18H16N4O3/c1-12-7-15(22-11-19-10-21-22)5-6-16(12)17(23)20-9-13-3-2-4-14(8-13)18(24)25/h2-8,10-11H,9H2,1H3,(H,20,23)(H,24,25)
InChIKeyLIEQIXNUEBTDOJ-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.20
Rot. Bonds5

About 3-[[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]benzoic acid

3-[[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]benzoic acid (PubChem CID 146087508) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 3-[[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]benzoic acid
PubChem CID146087508
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name3-[[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]benzoic acid
SMILESCc1cc(-n2cncn2)ccc1C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C18H16N4O3/c1-12-7-15(22-11-19-10-21-22)5-6-16(12)17(23)20-9-13-3-2-4-14(8-13)18(24)25/h2-8,10-11H,9H2,1H3,(H,20,23)(H,24,25)
InChIKeyLIEQIXNUEBTDOJ-UHFFFAOYSA-N
XLogP2.20
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid
CID 119237737
N-[(2-ethoxyphenyl)methyl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 71873306
ethane;3-(1,2,4-triazol-1-yl)benzoic acid
CID 168912092
2-methyl-N-(3-piperazin-1-ylpropyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 119394617
3-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]benzoic acid
CID 82808720
2-(6-methyl-3-pyridinyl)-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
CID 167895237
3-phenoxy-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide
CID 55732141
N,N-dimethyl-3-[[[5-(1,2,4-triazol-1-yl)-2-pyridinyl]amino]methyl]benzamide
CID 167755430
N-[(2-tert-butyloxolan-3-yl)methyl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 71998579
3-[[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]benzoic acid
CID 91644944
N-(1-amino-2,3-dimethylbutan-2-yl)-2-methyl-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
CID 119609078
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]benzoic acid (CID 146087508) is 3-[[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]benzoic acid is Cc1cc(-n2cncn2)ccc1C(=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]benzoic acid?
The InChIKey is LIEQIXNUEBTDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-12-7-15(22-11-19-10-21-22)5-6-16(12)17(23)20-9-13-3-2-4-14(8-13)18(24)25/h2-8,10-11H,9H2,1H3,(H,20,23)(H,24,25).
What are the key properties of 3-[[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]benzoic acid?
3-[[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]benzoic acid has a molecular weight of 336.35 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 146087508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).