4-methyl-3-[4-(1-phenylethylcarbamoyl)triazol-1-yl]benzoic acid

C19H18N4O3 — CID 67019940

IUPAC4-methyl-3-[4-(1-phenylethylcarbamoyl)triazol-1-yl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1-n1cc(C(=O)NC(C)c2ccccc2)nn1
InChIInChI=1S/C19H18N4O3/c1-12-8-9-15(19(25)26)10-17(12)23-11-16(21-22-23)18(24)20-13(2)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,20,24)(H,25,26)
InChIKeyHQJOFECCZKEZHI-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.76
Rot. Bonds5

About 4-methyl-3-[4-(1-phenylethylcarbamoyl)triazol-1-yl]benzoic acid

4-methyl-3-[4-(1-phenylethylcarbamoyl)triazol-1-yl]benzoic acid (PubChem CID 67019940) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 4-methyl-3-[4-(1-phenylethylcarbamoyl)triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[4-(1-phenylethylcarbamoyl)triazol-1-yl]benzoic acid
PubChem CID67019940
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name4-methyl-3-[4-(1-phenylethylcarbamoyl)triazol-1-yl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1-n1cc(C(=O)NC(C)c2ccccc2)nn1
InChIInChI=1S/C19H18N4O3/c1-12-8-9-15(19(25)26)10-17(12)23-11-16(21-22-23)18(24)20-13(2)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,20,24)(H,25,26)
InChIKeyHQJOFECCZKEZHI-UHFFFAOYSA-N
XLogP2.76
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(1-phenylethyl)triazole-4-carboxamide
CID 10462369
4-methyl-3-(4-prop-2-enoxycarbonyltriazol-1-yl)benzoic acid
CID 67023944
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-phenyltriazole-4-carboxamide
CID 43067824
5-(1-phenylethylcarbamoyl)pyridine-2-carboxylic acid
CID 43414636
N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 43063990
1-[2-methyl-5-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
CID 66475268
5-(1-phenylethylcarbamoyl)benzene-1,3-dicarboxylic acid;sulfanylidenephosphane
CID 159120234
2-N-[(1S)-1-phenylethyl]-6-N-[(1R)-1-phenylethyl]pyridine-2,6-dicarboxamide
CID 139136791
4-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 730323
3-methoxy-4-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 26009148
5-methyl-N-[(1R)-1-phenylethyl]-1H-pyrazole-3-carboxamide
CID 167867029
N-(2-amino-2-oxo-1-phenylethyl)-1-phenyltriazole-4-carboxamide
CID 56811941

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[4-(1-phenylethylcarbamoyl)triazol-1-yl]benzoic acid?
The IUPAC name of 4-methyl-3-[4-(1-phenylethylcarbamoyl)triazol-1-yl]benzoic acid (CID 67019940) is 4-methyl-3-[4-(1-phenylethylcarbamoyl)triazol-1-yl]benzoic acid.
What is the SMILES notation for 4-methyl-3-[4-(1-phenylethylcarbamoyl)triazol-1-yl]benzoic acid?
The canonical SMILES for 4-methyl-3-[4-(1-phenylethylcarbamoyl)triazol-1-yl]benzoic acid is Cc1ccc(C(=O)O)cc1-n1cc(C(=O)NC(C)c2ccccc2)nn1.
What is the InChIKey of 4-methyl-3-[4-(1-phenylethylcarbamoyl)triazol-1-yl]benzoic acid?
The InChIKey is HQJOFECCZKEZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-12-8-9-15(19(25)26)10-17(12)23-11-16(21-22-23)18(24)20-13(2)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,20,24)(H,25,26).
What are the key properties of 4-methyl-3-[4-(1-phenylethylcarbamoyl)triazol-1-yl]benzoic acid?
4-methyl-3-[4-(1-phenylethylcarbamoyl)triazol-1-yl]benzoic acid has a molecular weight of 350.38 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[4-(1-phenylethylcarbamoyl)triazol-1-yl]benzoic acid is sourced from PubChem (CID 67019940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).