2-methyl-6-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid

C12H13N5O3 — CID 64523340

IUPAC2-methyl-6-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid
SMILESCc1cccc(NC(=O)NCc2ncn[nH]2)c1C(=O)O
InChIInChI=1S/C12H13N5O3/c1-7-3-2-4-8(10(7)11(18)19)16-12(20)13-5-9-14-6-15-17-9/h2-4,6H,5H2,1H3,(H,18,19)(H2,13,16,20)(H,14,15,17)
InChIKeyACJOJCLUMOXHLC-UHFFFAOYSA-N
MW275.27 g/mol
LogP1.13
Rot. Bonds4

About 2-methyl-6-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid

2-methyl-6-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid (PubChem CID 64523340) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 2-methyl-6-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-methyl-6-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid
PubChem CID64523340
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name2-methyl-6-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid
SMILESCc1cccc(NC(=O)NCc2ncn[nH]2)c1C(=O)O
InChIInChI=1S/C12H13N5O3/c1-7-3-2-4-8(10(7)11(18)19)16-12(20)13-5-9-14-6-15-17-9/h2-4,6H,5H2,1H3,(H,18,19)(H2,13,16,20)(H,14,15,17)
InChIKeyACJOJCLUMOXHLC-UHFFFAOYSA-N
XLogP1.13
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid
CID 64523735
4-chloro-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid
CID 64524113
1-(3-acetylphenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 61345461
2-methyl-6-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 54883775
2-(2,2-difluoroethylcarbamoylamino)-6-methylbenzoic acid
CID 113303927
2-[2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]phenyl]acetic acid
CID 81313361
2,6-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103769288
2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 103854320
1-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 54880059
1-[4-(aminomethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 64529601
2-acetamido-6-methylbenzoic acid
CID 2801400
1-(4-aminophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 64531181

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 2-methyl-6-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid (CID 64523340) is 2-methyl-6-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-methyl-6-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-methyl-6-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid is Cc1cccc(NC(=O)NCc2ncn[nH]2)c1C(=O)O.
What is the InChIKey of 2-methyl-6-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is ACJOJCLUMOXHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-7-3-2-4-8(10(7)11(18)19)16-12(20)13-5-9-14-6-15-17-9/h2-4,6H,5H2,1H3,(H,18,19)(H2,13,16,20)(H,14,15,17).
What are the key properties of 2-methyl-6-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid?
2-methyl-6-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid has a molecular weight of 275.27 g/mol, XLogP of 1.13, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 64523340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).