N-(furan-2-ylmethyl)-3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

C27H23N5O2S — CID 60529299

About N-(furan-2-ylmethyl)-3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

N-(furan-2-ylmethyl)-3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (PubChem CID 60529299) has the molecular formula C27H23N5O2S and a molecular weight of 481.58 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
• PubChem CID: 60529299
• Molecular Formula: C27H23N5O2S
• Molecular Weight: 481.58 g/mol
• Exact Mass: 481.16
• IUPAC Name: N-(furan-2-ylmethyl)-3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
• SMILES: Cc1ccccc1-n1c(SCc2cccc(C(=O)NCc3ccco3)c2)nnc1-c1cccnc1
• InChI: InChI=1S/C27H23N5O2S/c1-19-7-2-3-12-24(19)32-25(22-10-5-13-28-16-22)30-31-27(32)35-18-20-8-4-9-21(15-20)26(33)29-17-23-11-6-14-34-23/h2-16H,17-18H2,1H3,(H,29,33)
• InChIKey: QMDOSJXIZBKOAH-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.58
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(furan-2-ylmethyl)-3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (CID 60529299) is N-(furan-2-ylmethyl)-3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

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

The canonical SMILES for N-(furan-2-ylmethyl)-3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is Cc1ccccc1-n1c(SCc2cccc(C(=O)NCc3ccco3)c2)nnc1-c1cccnc1.

What is the InChIKey of N-(furan-2-ylmethyl)-3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?

The InChIKey is QMDOSJXIZBKOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2S/c1-19-7-2-3-12-24(19)32-25(22-10-5-13-28-16-22)30-31-27(32)35-18-20-8-4-9-21(15-20)26(33)29-17-23-11-6-14-34-23/h2-16H,17-18H2,1H3,(H,29,33).

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

N-(furan-2-ylmethyl)-3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide has a molecular weight of 481.58 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 60529299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).