N-(3-chloro-4-methoxyphenyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C22H24Cl2N4O3S — CID 43014258

About N-(3-chloro-4-methoxyphenyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(3-chloro-4-methoxyphenyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 43014258) has the molecular formula C22H24Cl2N4O3S and a molecular weight of 495.43 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methoxyphenyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 43014258
• Molecular Formula: C22H24Cl2N4O3S
• Molecular Weight: 495.43 g/mol
• Exact Mass: 494.09
• IUPAC Name: N-(3-chloro-4-methoxyphenyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: COCCCn1c(SC(C)C(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1ccccc1Cl
• InChI: InChI=1S/C22H24Cl2N4O3S/c1-14(21(29)25-15-9-10-19(31-3)18(24)13-15)32-22-27-26-20(28(22)11-6-12-30-2)16-7-4-5-8-17(16)23/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H,25,29)
• InChIKey: YHEPPDGIPMCNQK-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.43
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
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 N-(3-chloro-4-methoxyphenyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 43014258) is N-(3-chloro-4-methoxyphenyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

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

The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is COCCCn1c(SC(C)C(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1ccccc1Cl.

What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The InChIKey is YHEPPDGIPMCNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O3S/c1-14(21(29)25-15-9-10-19(31-3)18(24)13-15)32-22-27-26-20(28(22)11-6-12-30-2)16-7-4-5-8-17(16)23/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H,25,29).

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

N-(3-chloro-4-methoxyphenyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 495.43 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methoxyphenyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 43014258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).