4-cyclopropyl-3-[[4-methyl-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid

C26H24N4O4S — CID 167622943

IUPAC4-cyclopropyl-3-[[4-methyl-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid
SMILESCc1cc(-c2ccccn2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)cc1-c1ncnn1C
InChIInChI=1S/C26H24N4O4S/c1-16-11-22(23-5-3-4-10-27-23)19(12-21(16)25-28-15-29-30(25)2)14-35(33,34)24-13-18(26(31)32)8-9-20(24)17-6-7-17/h3-5,8-13,15,17H,6-7,14H2,1-2H3,(H,31,32)
InChIKeyCETQBXJYEUEPAB-UHFFFAOYSA-N
MW488.57 g/mol
LogP4.40
Rot. Bonds7

About 4-cyclopropyl-3-[[4-methyl-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid

4-cyclopropyl-3-[[4-methyl-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid (PubChem CID 167622943) has the molecular formula C26H24N4O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[4-methyl-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[4-methyl-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid
PubChem CID167622943
Molecular FormulaC26H24N4O4S
Molecular Weight488.57 g/mol
Exact Mass488.15
IUPAC Name4-cyclopropyl-3-[[4-methyl-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid
SMILESCc1cc(-c2ccccn2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)cc1-c1ncnn1C
InChIInChI=1S/C26H24N4O4S/c1-16-11-22(23-5-3-4-10-27-23)19(12-21(16)25-28-15-29-30(25)2)14-35(33,34)24-13-18(26(31)32)8-9-20(24)17-6-7-17/h3-5,8-13,15,17H,6-7,14H2,1-2H3,(H,31,32)
InChIKeyCETQBXJYEUEPAB-UHFFFAOYSA-N
XLogP4.40
TPSA115.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-cyclopropyl-3-[[4-methyl-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]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 4-cyclopropyl-3-[[4-methyl-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[4-methyl-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid (CID 167622943) is 4-cyclopropyl-3-[[4-methyl-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[4-methyl-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[4-methyl-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid is Cc1cc(-c2ccccn2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)cc1-c1ncnn1C.
What is the InChIKey of 4-cyclopropyl-3-[[4-methyl-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid?
The InChIKey is CETQBXJYEUEPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4S/c1-16-11-22(23-5-3-4-10-27-23)19(12-21(16)25-28-15-29-30(25)2)14-35(33,34)24-13-18(26(31)32)8-9-20(24)17-6-7-17/h3-5,8-13,15,17H,6-7,14H2,1-2H3,(H,31,32).
What are the key properties of 4-cyclopropyl-3-[[4-methyl-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid?
4-cyclopropyl-3-[[4-methyl-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid has a molecular weight of 488.57 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[4-methyl-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167622943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).