(2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide

C26H30N4O2S — CID 41156113

About (2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide

(2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide (PubChem CID 41156113) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is (2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide.

Molecular Properties

• Compound Name: (2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
• PubChem CID: 41156113
• Molecular Formula: C26H30N4O2S
• Molecular Weight: 462.62 g/mol
• Exact Mass: 462.21
• IUPAC Name: (2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
• SMILES: COc1ccc(-c2nnc(S[C@@H](C(=O)NC3CC3)c3ccccc3)n2C2CCCCC2)cc1
• InChI: InChI=1S/C26H30N4O2S/c1-32-22-16-12-19(13-17-22)24-28-29-26(30(24)21-10-6-3-7-11-21)33-23(18-8-4-2-5-9-18)25(31)27-20-14-15-20/h2,4-5,8-9,12-13,16-17,20-21,23H,3,6-7,10-11,14-15H2,1H3,(H,27,31)/t23-/m1/s1
• InChIKey: NIOCHZTYWFPZPI-HSZRJFAPSA-N
• XLogP: 5.57
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.62
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide?

The IUPAC name of (2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide (CID 41156113) is (2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide.

What is the SMILES notation for (2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide?

The canonical SMILES for (2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide is COc1ccc(-c2nnc(S[C@@H](C(=O)NC3CC3)c3ccccc3)n2C2CCCCC2)cc1.

What is the InChIKey of (2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide?

The InChIKey is NIOCHZTYWFPZPI-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-32-22-16-12-19(13-17-22)24-28-29-26(30(24)21-10-6-3-7-11-21)33-23(18-8-4-2-5-9-18)25(31)27-20-14-15-20/h2,4-5,8-9,12-13,16-17,20-21,23H,3,6-7,10-11,14-15H2,1H3,(H,27,31)/t23-/m1/s1.

What are the key properties of (2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide?

(2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide has a molecular weight of 462.62 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide is sourced from PubChem (CID 41156113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).