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

C12H14N4O4S — CID 64512210

IUPAC2-methyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)N(C)Cc1ncn[nH]1
InChIInChI=1S/C12H14N4O4S/c1-8-9(12(17)18)4-3-5-10(8)21(19,20)16(2)6-11-13-7-14-15-11/h3-5,7H,6H2,1-2H3,(H,17,18)(H,13,14,15)
InChIKeyULZPTAKSLIICPD-UHFFFAOYSA-N
MW310.34 g/mol
LogP0.63
Rot. Bonds5

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

2-methyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzoic acid (PubChem CID 64512210) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is 2-methyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzoic acid
PubChem CID64512210
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC Name2-methyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)N(C)Cc1ncn[nH]1
InChIInChI=1S/C12H14N4O4S/c1-8-9(12(17)18)4-3-5-10(8)21(19,20)16(2)6-11-13-7-14-15-11/h3-5,7H,6H2,1-2H3,(H,17,18)(H,13,14,15)
InChIKeyULZPTAKSLIICPD-UHFFFAOYSA-N
XLogP0.63
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 64512018
N,2-dimethyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64518800
2-methyl-3-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid
CID 64548188
2-amino-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-sulfonamide
CID 64517173
2-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-sulfonamide
CID 64517471
N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-5-sulfonamide
CID 104774035
2-fluoro-6-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzenecarbothioamide
CID 64517889
6-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]pyridine-3-carboxylic acid
CID 64511818
2-hydroxy-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64512827
6-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]pyridine-2-carboxylic acid
CID 64519091
2-fluoro-N,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 99801961
4-cyano-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106997278

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-methyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzoic acid (CID 64512210) is 2-methyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-methyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-methyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzoic acid is Cc1c(C(=O)O)cccc1S(=O)(=O)N(C)Cc1ncn[nH]1.
What is the InChIKey of 2-methyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzoic acid?
The InChIKey is ULZPTAKSLIICPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-8-9(12(17)18)4-3-5-10(8)21(19,20)16(2)6-11-13-7-14-15-11/h3-5,7H,6H2,1-2H3,(H,17,18)(H,13,14,15).
What are the key properties of 2-methyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzoic acid?
2-methyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzoic acid has a molecular weight of 310.34 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 64512210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).