4-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid

C13H15N5O3 — CID 64517335

IUPAC4-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)N(C)Cc1ncn[nH]1
InChIInChI=1S/C13H15N5O3/c1-8-3-4-9(12(19)20)5-10(8)16-13(21)18(2)6-11-14-7-15-17-11/h3-5,7H,6H2,1-2H3,(H,16,21)(H,19,20)(H,14,15,17)
InChIKeyPYHZIHZSDGCYBH-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.48
Rot. Bonds4

About 4-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid

4-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid (PubChem CID 64517335) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 4-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid
PubChem CID64517335
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name4-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)N(C)Cc1ncn[nH]1
InChIInChI=1S/C13H15N5O3/c1-8-3-4-9(12(19)20)5-10(8)16-13(21)18(2)6-11-14-7-15-17-11/h3-5,7H,6H2,1-2H3,(H,16,21)(H,19,20)(H,14,15,17)
InChIKeyPYHZIHZSDGCYBH-UHFFFAOYSA-N
XLogP1.48
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid with MolForge

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Related Compounds

2-hydroxy-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid
CID 104833746
3-(2-chlorophenyl)-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 64512474
3-[[2-hydroxypropyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 62338545
3-(dimethylcarbamoylamino)-4-methylbenzoic acid
CID 61196836
2-fluoro-4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid
CID 107796316
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 61184354
3-[[2-ethoxyethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 81058106
3-(5-chloro-2-methylphenyl)-1-methyl-1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea
CID 138047458
3-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid
CID 64702082
2,2-dimethyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid
CID 113308290
2-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid
CID 113416605
3-[2-(5-carboxy-2-methylphenyl)hydrazinyl]-4-methylbenzoic acid
CID 134880122

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 4-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid (CID 64517335) is 4-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 4-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)N(C)Cc1ncn[nH]1.
What is the InChIKey of 4-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid?
The InChIKey is PYHZIHZSDGCYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-8-3-4-9(12(19)20)5-10(8)16-13(21)18(2)6-11-14-7-15-17-11/h3-5,7H,6H2,1-2H3,(H,16,21)(H,19,20)(H,14,15,17).
What are the key properties of 4-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid?
4-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid has a molecular weight of 289.30 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 64517335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).