(2S)-2-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide

C27H29ClN6O3S — CID 2388694

About (2S)-2-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide

(2S)-2-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide (PubChem CID 2388694) has the molecular formula C27H29ClN6O3S and a molecular weight of 553.09 g/mol. Its IUPAC name is (2S)-2-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
• PubChem CID: 2388694
• Molecular Formula: C27H29ClN6O3S
• Molecular Weight: 553.09 g/mol
• Exact Mass: 552.17
• IUPAC Name: (2S)-2-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
• SMILES: Cc1c(NC(=O)[C@H](C)Sc2nnc(-c3ccc(Cl)cc3)n2C[C@@H]2CCCO2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C27H29ClN6O3S/c1-17-23(26(36)34(32(17)3)21-8-5-4-6-9-21)29-25(35)18(2)38-27-31-30-24(19-11-13-20(28)14-12-19)33(27)16-22-10-7-15-37-22/h4-6,8-9,11-14,18,22H,7,10,15-16H2,1-3H3,(H,29,35)/t18-,22-/m0/s1
• InChIKey: XCGPMADOSCIOMU-AVRDEDQJSA-N
• XLogP: 4.69
• TPSA: 95.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.09
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?

The IUPAC name of (2S)-2-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide (CID 2388694) is (2S)-2-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide.

What is the SMILES notation for (2S)-2-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?

The canonical SMILES for (2S)-2-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide is Cc1c(NC(=O)[C@H](C)Sc2nnc(-c3ccc(Cl)cc3)n2C[C@@H]2CCCO2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of (2S)-2-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?

The InChIKey is XCGPMADOSCIOMU-AVRDEDQJSA-N. The full InChI is InChI=1S/C27H29ClN6O3S/c1-17-23(26(36)34(32(17)3)21-8-5-4-6-9-21)29-25(35)18(2)38-27-31-30-24(19-11-13-20(28)14-12-19)33(27)16-22-10-7-15-37-22/h4-6,8-9,11-14,18,22H,7,10,15-16H2,1-3H3,(H,29,35)/t18-,22-/m0/s1.

What are the key properties of (2S)-2-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?

(2S)-2-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide has a molecular weight of 553.09 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide is sourced from PubChem (CID 2388694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).