2-[3-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]amino]phenyl]acetic acid

C18H16N4O3 — CID 167853726

IUPAC2-[3-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]amino]phenyl]acetic acid
SMILESCc1nc(-c2ccc(C(=O)Nc3cccc(CC(=O)O)c3)cc2)n[nH]1
InChIInChI=1S/C18H16N4O3/c1-11-19-17(22-21-11)13-5-7-14(8-6-13)18(25)20-15-4-2-3-12(9-15)10-16(23)24/h2-9H,10H2,1H3,(H,20,25)(H,23,24)(H,19,21,22)
InChIKeyWXVANDXFGREMCM-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.66
Rot. Bonds5

About 2-[3-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]amino]phenyl]acetic acid

2-[3-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]amino]phenyl]acetic acid (PubChem CID 167853726) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-[3-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]amino]phenyl]acetic acid
PubChem CID167853726
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name2-[3-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]amino]phenyl]acetic acid
SMILESCc1nc(-c2ccc(C(=O)Nc3cccc(CC(=O)O)c3)cc2)n[nH]1
InChIInChI=1S/C18H16N4O3/c1-11-19-17(22-21-11)13-5-7-14(8-6-13)18(25)20-15-4-2-3-12(9-15)10-16(23)24/h2-9H,10H2,1H3,(H,20,25)(H,23,24)(H,19,21,22)
InChIKeyWXVANDXFGREMCM-UHFFFAOYSA-N
XLogP2.66
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-methylsulfonyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide
CID 131927235
N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(trifluoromethylsulfonyl)benzamide
CID 52668628
3-amino-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-pyrazole-5-carboxamide
CID 64525875
2-[3-(1H-pyrazole-4-carbonylamino)phenyl]acetic acid
CID 65345747
3-acetamido-4-methyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide
CID 87011024
4-[4-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]phenoxy]benzamide
CID 56548127
N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(tetrazol-1-yl)benzamide
CID 136578425
2-(methylamino)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 60928275
2-[3-[(4-methyl-1,3-oxazole-5-carbonyl)amino]phenyl]acetic acid
CID 81456260
4-bromo-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-pyrrole-2-carboxamide
CID 60933061
N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 131900628
2-[3-[(2,4-dimethylbenzoyl)amino]phenyl]acetic acid
CID 65346128

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]amino]phenyl]acetic acid (CID 167853726) is 2-[3-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]amino]phenyl]acetic acid is Cc1nc(-c2ccc(C(=O)Nc3cccc(CC(=O)O)c3)cc2)n[nH]1.
What is the InChIKey of 2-[3-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]amino]phenyl]acetic acid?
The InChIKey is WXVANDXFGREMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-11-19-17(22-21-11)13-5-7-14(8-6-13)18(25)20-15-4-2-3-12(9-15)10-16(23)24/h2-9H,10H2,1H3,(H,20,25)(H,23,24)(H,19,21,22).
What are the key properties of 2-[3-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]amino]phenyl]acetic acid?
2-[3-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]amino]phenyl]acetic acid has a molecular weight of 336.35 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 167853726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).