2-[3-methyl-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-1-yl]benzoic acid

C15H18N4O4S — CID 72851945

IUPAC2-[3-methyl-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-1-yl]benzoic acid
SMILESCc1nc([C@@H]2CCCN2S(C)(=O)=O)n(-c2ccccc2C(=O)O)n1
InChIInChI=1S/C15H18N4O4S/c1-10-16-14(13-8-5-9-18(13)24(2,22)23)19(17-10)12-7-4-3-6-11(12)15(20)21/h3-4,6-7,13H,5,8-9H2,1-2H3,(H,20,21)/t13-/m0/s1
InChIKeyDGONXMBOYYQOHY-ZDUSSCGKSA-N
MW350.40 g/mol
LogP1.37
Rot. Bonds4

About 2-[3-methyl-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-1-yl]benzoic acid

2-[3-methyl-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-1-yl]benzoic acid (PubChem CID 72851945) has the molecular formula C15H18N4O4S and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-[3-methyl-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-methyl-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-1-yl]benzoic acid
PubChem CID72851945
Molecular FormulaC15H18N4O4S
Molecular Weight350.40 g/mol
Exact Mass350.10
IUPAC Name2-[3-methyl-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-1-yl]benzoic acid
SMILESCc1nc([C@@H]2CCCN2S(C)(=O)=O)n(-c2ccccc2C(=O)O)n1
InChIInChI=1S/C15H18N4O4S/c1-10-16-14(13-8-5-9-18(13)24(2,22)23)19(17-10)12-7-4-3-6-11(12)15(20)21/h3-4,6-7,13H,5,8-9H2,1-2H3,(H,20,21)/t13-/m0/s1
InChIKeyDGONXMBOYYQOHY-ZDUSSCGKSA-N
XLogP1.37
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-methyl-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-1-yl]benzoic acid?
The IUPAC name of 2-[3-methyl-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-1-yl]benzoic acid (CID 72851945) is 2-[3-methyl-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[3-methyl-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-1-yl]benzoic acid?
The canonical SMILES for 2-[3-methyl-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-1-yl]benzoic acid is Cc1nc([C@@H]2CCCN2S(C)(=O)=O)n(-c2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[3-methyl-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-1-yl]benzoic acid?
The InChIKey is DGONXMBOYYQOHY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18N4O4S/c1-10-16-14(13-8-5-9-18(13)24(2,22)23)19(17-10)12-7-4-3-6-11(12)15(20)21/h3-4,6-7,13H,5,8-9H2,1-2H3,(H,20,21)/t13-/m0/s1.
What are the key properties of 2-[3-methyl-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-1-yl]benzoic acid?
2-[3-methyl-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-1-yl]benzoic acid has a molecular weight of 350.40 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-1-yl]benzoic acid is sourced from PubChem (CID 72851945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).