3-(2-chloro-4-methylphenyl)-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]benzoic acid

C18H15ClN4O3 — CID 175853367

IUPAC3-(2-chloro-4-methylphenyl)-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]benzoic acid
SMILESCc1ccc(-c2cccc(C(=O)O)c2NC(=O)Cn2cncn2)c(Cl)c1
InChIInChI=1S/C18H15ClN4O3/c1-11-5-6-12(15(19)7-11)13-3-2-4-14(18(25)26)17(13)22-16(24)8-23-10-20-9-21-23/h2-7,9-10H,8H2,1H3,(H,22,24)(H,25,26)
InChIKeyWAYRVSMRGCXWLT-UHFFFAOYSA-N
MW370.80 g/mol
LogP3.24
Rot. Bonds5

About 3-(2-chloro-4-methylphenyl)-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]benzoic acid

3-(2-chloro-4-methylphenyl)-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]benzoic acid (PubChem CID 175853367) has the molecular formula C18H15ClN4O3 and a molecular weight of 370.80 g/mol. Its IUPAC name is 3-(2-chloro-4-methylphenyl)-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-(2-chloro-4-methylphenyl)-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]benzoic acid
PubChem CID175853367
Molecular FormulaC18H15ClN4O3
Molecular Weight370.80 g/mol
Exact Mass370.08
IUPAC Name3-(2-chloro-4-methylphenyl)-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]benzoic acid
SMILESCc1ccc(-c2cccc(C(=O)O)c2NC(=O)Cn2cncn2)c(Cl)c1
InChIInChI=1S/C18H15ClN4O3/c1-11-5-6-12(15(19)7-11)13-3-2-4-14(18(25)26)17(13)22-16(24)8-23-10-20-9-21-23/h2-7,9-10H,8H2,1H3,(H,22,24)(H,25,26)
InChIKeyWAYRVSMRGCXWLT-UHFFFAOYSA-N
XLogP3.24
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methylphenyl)-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]benzoic acid?
The IUPAC name of 3-(2-chloro-4-methylphenyl)-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]benzoic acid (CID 175853367) is 3-(2-chloro-4-methylphenyl)-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-(2-chloro-4-methylphenyl)-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 3-(2-chloro-4-methylphenyl)-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]benzoic acid is Cc1ccc(-c2cccc(C(=O)O)c2NC(=O)Cn2cncn2)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-methylphenyl)-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]benzoic acid?
The InChIKey is WAYRVSMRGCXWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3/c1-11-5-6-12(15(19)7-11)13-3-2-4-14(18(25)26)17(13)22-16(24)8-23-10-20-9-21-23/h2-7,9-10H,8H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 3-(2-chloro-4-methylphenyl)-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]benzoic acid?
3-(2-chloro-4-methylphenyl)-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]benzoic acid has a molecular weight of 370.80 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methylphenyl)-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 175853367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).