2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide

C24H24N4O3S — CID 42972912

About 2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide

2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide (PubChem CID 42972912) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide.

Molecular Properties

• Compound Name: 2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide
• PubChem CID: 42972912
• Molecular Formula: C24H24N4O3S
• Molecular Weight: 448.55 g/mol
• Exact Mass: 448.16
• IUPAC Name: 2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide
• SMILES: COc1cccc(-c2nnc(SC(C)C(=O)Nc3cccc(C)c3)n2Cc2ccco2)c1
• InChI: InChI=1S/C24H24N4O3S/c1-16-7-4-9-19(13-16)25-23(29)17(2)32-24-27-26-22(18-8-5-10-20(14-18)30-3)28(24)15-21-11-6-12-31-21/h4-14,17H,15H2,1-3H3,(H,25,29)
• InChIKey: ITIGCTNFZYHYNJ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.55
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide (CID 42972912) is 2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide.

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

The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide is COc1cccc(-c2nnc(SC(C)C(=O)Nc3cccc(C)c3)n2Cc2ccco2)c1.

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

The InChIKey is ITIGCTNFZYHYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-16-7-4-9-19(13-16)25-23(29)17(2)32-24-27-26-22(18-8-5-10-20(14-18)30-3)28(24)15-21-11-6-12-31-21/h4-14,17H,15H2,1-3H3,(H,25,29).

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

2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide has a molecular weight of 448.55 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide is sourced from PubChem (CID 42972912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).