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

C13H15N5O3 — CID 62118709

IUPAC4-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)NCc1nncn1C
InChIInChI=1S/C13H15N5O3/c1-8-3-4-9(12(19)20)5-10(8)16-13(21)14-6-11-17-15-7-18(11)2/h3-5,7H,6H2,1-2H3,(H,19,20)(H2,14,16,21)
InChIKeyGGKKZHMPQZQSHN-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.14
Rot. Bonds4

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

4-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid (PubChem CID 62118709) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 4-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid
PubChem CID62118709
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name4-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)NCc1nncn1C
InChIInChI=1S/C13H15N5O3/c1-8-3-4-9(12(19)20)5-10(8)16-13(21)14-6-11-17-15-7-18(11)2/h3-5,7H,6H2,1-2H3,(H,19,20)(H2,14,16,21)
InChIKeyGGKKZHMPQZQSHN-UHFFFAOYSA-N
XLogP1.14
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid
CID 62119591
3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid
CID 62119063
3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 54904691
4-methyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid
CID 63825750
3-bromo-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 79466645
3-methyl-4-(methylamino)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 63213606
3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoic acid
CID 63330396
N-(5-chloro-2-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]acetamide
CID 62118270
4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402704
6-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyridine-3-carboxylic acid
CID 60754840
3-(furan-2-ylmethylcarbamoylamino)-4-methylbenzoic acid
CID 61189153
4-methyl-3-(2-methylprop-2-enylcarbamoylamino)benzoic acid
CID 114618004

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid?
The IUPAC name of 4-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid (CID 62118709) is 4-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid?
The canonical SMILES for 4-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)NCc1nncn1C.
What is the InChIKey of 4-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid?
The InChIKey is GGKKZHMPQZQSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-8-3-4-9(12(19)20)5-10(8)16-13(21)14-6-11-17-15-7-18(11)2/h3-5,7H,6H2,1-2H3,(H,19,20)(H2,14,16,21).
What are the key properties of 4-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid?
4-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid has a molecular weight of 289.30 g/mol, XLogP of 1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 62118709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).