(2S)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one

C22H24ClN3O3S — CID 41096477

About (2S)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one

(2S)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one (PubChem CID 41096477) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is (2S)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
• PubChem CID: 41096477
• Molecular Formula: C22H24ClN3O3S
• Molecular Weight: 445.97 g/mol
• Exact Mass: 445.12
• IUPAC Name: (2S)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
• SMILES: COCCCn1c(S[C@@H](C)C(=O)c2ccc(OC)cc2)nnc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C22H24ClN3O3S/c1-15(20(27)16-7-11-19(29-3)12-8-16)30-22-25-24-21(26(22)13-4-14-28-2)17-5-9-18(23)10-6-17/h5-12,15H,4,13-14H2,1-3H3/t15-/m0/s1
• InChIKey: UOSOBZAVOXENPJ-HNNXBMFYSA-N
• XLogP: 5.01
• TPSA: 66.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.97
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one?

The IUPAC name of (2S)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one (CID 41096477) is (2S)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one.

What is the SMILES notation for (2S)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one?

The canonical SMILES for (2S)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one is COCCCn1c(S[C@@H](C)C(=O)c2ccc(OC)cc2)nnc1-c1ccc(Cl)cc1.

What is the InChIKey of (2S)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one?

The InChIKey is UOSOBZAVOXENPJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-15(20(27)16-7-11-19(29-3)12-8-16)30-22-25-24-21(26(22)13-4-14-28-2)17-5-9-18(23)10-6-17/h5-12,15H,4,13-14H2,1-3H3/t15-/m0/s1.

What are the key properties of (2S)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one?

(2S)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one has a molecular weight of 445.97 g/mol, XLogP of 5.01, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 41096477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).