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

C24H24N4O3S — CID 1163087

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

(2R)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide (PubChem CID 1163087) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is (2R)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
• PubChem CID: 1163087
• Molecular Formula: C24H24N4O3S
• Molecular Weight: 448.55 g/mol
• Exact Mass: 448.16
• IUPAC Name: (2R)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
• SMILES: COc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(C)cc2)n1Cc1ccco1
• InChI: InChI=1S/C24H24N4O3S/c1-16-10-12-18(13-11-16)25-23(29)17(2)32-24-27-26-22(20-8-4-5-9-21(20)30-3)28(24)15-19-7-6-14-31-19/h4-14,17H,15H2,1-3H3,(H,25,29)/t17-/m1/s1
• InChIKey: QSACDHHDXFGDMG-QGZVFWFLSA-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 (2R)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide?

The IUPAC name of (2R)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide (CID 1163087) is (2R)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide.

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

The canonical SMILES for (2R)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide is COc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(C)cc2)n1Cc1ccco1.

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

The InChIKey is QSACDHHDXFGDMG-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-16-10-12-18(13-11-16)25-23(29)17(2)32-24-27-26-22(20-8-4-5-9-21(20)30-3)28(24)15-19-7-6-14-31-19/h4-14,17H,15H2,1-3H3,(H,25,29)/t17-/m1/s1.

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

(2R)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-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 (2R)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 1163087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).