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

C25H26N4O3S — CID 112810848

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

N-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 112810848) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 112810848
• Molecular Formula: C25H26N4O3S
• Molecular Weight: 462.58 g/mol
• Exact Mass: 462.17
• IUPAC Name: N-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: COc1ccc(-c2nnc(SC(C)C(=O)Nc3cc(C)cc(C)c3)n2Cc2ccco2)cc1
• InChI: InChI=1S/C25H26N4O3S/c1-16-12-17(2)14-20(13-16)26-24(30)18(3)33-25-28-27-23(19-7-9-21(31-4)10-8-19)29(25)15-22-6-5-11-32-22/h5-14,18H,15H2,1-4H3,(H,26,30)
• InChIKey: BSQCINIDCJAKQG-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.58
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 112810848) is N-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

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

The canonical SMILES for N-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(-c2nnc(SC(C)C(=O)Nc3cc(C)cc(C)c3)n2Cc2ccco2)cc1.

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

The InChIKey is BSQCINIDCJAKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-16-12-17(2)14-20(13-16)26-24(30)18(3)33-25-28-27-23(19-7-9-21(31-4)10-8-19)29(25)15-22-6-5-11-32-22/h5-14,18H,15H2,1-4H3,(H,26,30).

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

N-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 462.58 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 112810848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).