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

C13H15N5O3 — CID 62119063

IUPAC3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)NCc1nncn1C
InChIInChI=1S/C13H15N5O3/c1-8-4-3-5-9(12(19)20)11(8)16-13(21)14-6-10-17-15-7-18(10)2/h3-5,7H,6H2,1-2H3,(H,19,20)(H2,14,16,21)
InChIKeyIUFIABJYPDJVQJ-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.14
Rot. Bonds4

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

3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid (PubChem CID 62119063) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid
PubChem CID62119063
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)NCc1nncn1C
InChIInChI=1S/C13H15N5O3/c1-8-4-3-5-9(12(19)20)11(8)16-13(21)14-6-10-17-15-7-18(10)2/h3-5,7H,6H2,1-2H3,(H,19,20)(H2,14,16,21)
InChIKeyIUFIABJYPDJVQJ-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
2-(benzylcarbamoylamino)-3-methylbenzoic acid
CID 61182875
4-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid
CID 62118709
3-methyl-2-(propylcarbamoylamino)benzoic acid
CID 28785842
1-(3-aminophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 62117941
3-methyl-2-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid
CID 81177115
3-methyl-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid
CID 61461235
2-amino-6-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 61140554
2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbenzoic acid
CID 106238863
1-[3-[1-(methylamino)ethyl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 62103619
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid
CID 61198378
1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 78891330

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid?
The IUPAC name of 3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid (CID 62119063) is 3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid?
The canonical SMILES for 3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid is Cc1cccc(C(=O)O)c1NC(=O)NCc1nncn1C.
What is the InChIKey of 3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid?
The InChIKey is IUFIABJYPDJVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-8-4-3-5-9(12(19)20)11(8)16-13(21)14-6-10-17-15-7-18(10)2/h3-5,7H,6H2,1-2H3,(H,19,20)(H2,14,16,21).
What are the key properties of 3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid?
3-methyl-2-[(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 3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 62119063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).