N-(5-chloro-2-methoxyphenyl)-3-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C23H21ClN4O2S2 — CID 24589704

About N-(5-chloro-2-methoxyphenyl)-3-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(5-chloro-2-methoxyphenyl)-3-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 24589704) has the molecular formula C23H21ClN4O2S2 and a molecular weight of 485.03 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-3-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methoxyphenyl)-3-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 24589704
• Molecular Formula: C23H21ClN4O2S2
• Molecular Weight: 485.03 g/mol
• Exact Mass: 484.08
• IUPAC Name: N-(5-chloro-2-methoxyphenyl)-3-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: COc1ccc(Cl)cc1NC(=O)CCSc1nnc(Cc2cccs2)n1-c1ccccc1
• InChI: InChI=1S/C23H21ClN4O2S2/c1-30-20-10-9-16(24)14-19(20)25-22(29)11-13-32-23-27-26-21(15-18-8-5-12-31-18)28(23)17-6-3-2-4-7-17/h2-10,12,14H,11,13,15H2,1H3,(H,25,29)
• InChIKey: WDJXXCFSJWEGJO-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.03
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-3-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of N-(5-chloro-2-methoxyphenyl)-3-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 24589704) is N-(5-chloro-2-methoxyphenyl)-3-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

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

The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-3-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(Cl)cc1NC(=O)CCSc1nnc(Cc2cccs2)n1-c1ccccc1.

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

The InChIKey is WDJXXCFSJWEGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2S2/c1-30-20-10-9-16(24)14-19(20)25-22(29)11-13-32-23-27-26-21(15-18-8-5-12-31-18)28(23)17-6-3-2-4-7-17/h2-10,12,14H,11,13,15H2,1H3,(H,25,29).

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

N-(5-chloro-2-methoxyphenyl)-3-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 485.03 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methoxyphenyl)-3-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 24589704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).