2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide

C26H29N7OS — CID 2471679

About 2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide

2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide (PubChem CID 2471679) has the molecular formula C26H29N7OS and a molecular weight of 487.63 g/mol. Its IUPAC name is 2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
• PubChem CID: 2471679
• Molecular Formula: C26H29N7OS
• Molecular Weight: 487.63 g/mol
• Exact Mass: 487.22
• IUPAC Name: 2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
• SMILES: Cc1cc(NC(=O)CSc2nnc(-c3cccnc3)n2[C@H]2CCCC[C@@H]2C)n(-c2ccccc2)n1
• InChI: InChI=1S/C26H29N7OS/c1-18-9-6-7-13-22(18)32-25(20-10-8-14-27-16-20)29-30-26(32)35-17-24(34)28-23-15-19(2)31-33(23)21-11-4-3-5-12-21/h3-5,8,10-12,14-16,18,22H,6-7,9,13,17H2,1-2H3,(H,28,34)/t18-,22-/m0/s1
• InChIKey: FAOVFNXIPVTVCH-AVRDEDQJSA-N
• XLogP: 5.32
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.63
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide?

The IUPAC name of 2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide (CID 2471679) is 2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide.

What is the SMILES notation for 2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide?

The canonical SMILES for 2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2nnc(-c3cccnc3)n2[C@H]2CCCC[C@@H]2C)n(-c2ccccc2)n1.

What is the InChIKey of 2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide?

The InChIKey is FAOVFNXIPVTVCH-AVRDEDQJSA-N. The full InChI is InChI=1S/C26H29N7OS/c1-18-9-6-7-13-22(18)32-25(20-10-8-14-27-16-20)29-30-26(32)35-17-24(34)28-23-15-19(2)31-33(23)21-11-4-3-5-12-21/h3-5,8,10-12,14-16,18,22H,6-7,9,13,17H2,1-2H3,(H,28,34)/t18-,22-/m0/s1.

What are the key properties of 2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide?

2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide has a molecular weight of 487.63 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide is sourced from PubChem (CID 2471679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).