3-[[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylbenzoic acid

C24H25FN4O3S — CID 2395042

About 3-[[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylbenzoic acid

3-[[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylbenzoic acid (PubChem CID 2395042) has the molecular formula C24H25FN4O3S and a molecular weight of 468.55 g/mol. Its IUPAC name is 3-[[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylbenzoic acid
• PubChem CID: 2395042
• Molecular Formula: C24H25FN4O3S
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.16
• IUPAC Name: 3-[[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylbenzoic acid
• SMILES: Cc1ccc(C(=O)O)cc1NC(=O)CSc1nnc(-c2ccccc2F)n1C1CCCCC1
• InChI: InChI=1S/C24H25FN4O3S/c1-15-11-12-16(23(31)32)13-20(15)26-21(30)14-33-24-28-27-22(18-9-5-6-10-19(18)25)29(24)17-7-3-2-4-8-17/h5-6,9-13,17H,2-4,7-8,14H2,1H3,(H,26,30)(H,31,32)
• InChIKey: VCYLZDLWDVKDLS-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylbenzoic acid?

The IUPAC name of 3-[[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylbenzoic acid (CID 2395042) is 3-[[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylbenzoic acid.

What is the SMILES notation for 3-[[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylbenzoic acid?

The canonical SMILES for 3-[[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)CSc1nnc(-c2ccccc2F)n1C1CCCCC1.

What is the InChIKey of 3-[[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylbenzoic acid?

The InChIKey is VCYLZDLWDVKDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3S/c1-15-11-12-16(23(31)32)13-20(15)26-21(30)14-33-24-28-27-22(18-9-5-6-10-19(18)25)29(24)17-7-3-2-4-8-17/h5-6,9-13,17H,2-4,7-8,14H2,1H3,(H,26,30)(H,31,32).

What are the key properties of 3-[[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylbenzoic acid?

3-[[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylbenzoic acid has a molecular weight of 468.55 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 2395042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).