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

C13H14N4O3 — CID 60941368

IUPAC2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]benzoic acid
SMILESCC(NC(=O)c1ccccc1C(=O)O)c1nncn1C
InChIInChI=1S/C13H14N4O3/c1-8(11-16-14-7-17(11)2)15-12(18)9-5-3-4-6-10(9)13(19)20/h3-8H,1-2H3,(H,15,18)(H,19,20)
InChIKeyBKJZBRZBPIZBLX-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.00
Rot. Bonds4

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

2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]benzoic acid (PubChem CID 60941368) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]benzoic acid
PubChem CID60941368
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]benzoic acid
SMILESCC(NC(=O)c1ccccc1C(=O)O)c1nncn1C
InChIInChI=1S/C13H14N4O3/c1-8(11-16-14-7-17(11)2)15-12(18)9-5-3-4-6-10(9)13(19)20/h3-8H,1-2H3,(H,15,18)(H,19,20)
InChIKeyBKJZBRZBPIZBLX-UHFFFAOYSA-N
XLogP1.00
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 54878197
2,3-difluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 62659999
2-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide
CID 95279293
2-benzylsulfonyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 131951150
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]quinoxaline-5-carboxamide
CID 131925216
2-(3-aminoprop-1-ynyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 62103795
2-chloro-5-hydroxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 106501729
(2S)-2-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-phenylacetamide
CID 104897284
2-fluoro-5-methyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 55083285
5-bromo-2-hydroxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 103874904
5-amino-2-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 62117116
5-amino-2-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 62119905

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]benzoic acid?
The IUPAC name of 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]benzoic acid (CID 60941368) is 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]benzoic acid is CC(NC(=O)c1ccccc1C(=O)O)c1nncn1C.
What is the InChIKey of 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]benzoic acid?
The InChIKey is BKJZBRZBPIZBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-8(11-16-14-7-17(11)2)15-12(18)9-5-3-4-6-10(9)13(19)20/h3-8H,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]benzoic acid?
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]benzoic acid has a molecular weight of 274.28 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 60941368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).