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

C26H20ClN5O2S — CID 83278312

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

3-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide (PubChem CID 83278312) has the molecular formula C26H20ClN5O2S and a molecular weight of 502.00 g/mol. Its IUPAC name is 3-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
• PubChem CID: 83278312
• Molecular Formula: C26H20ClN5O2S
• Molecular Weight: 502.00 g/mol
• Exact Mass: 501.10
• IUPAC Name: 3-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
• SMILES: O=C(NCc1ccco1)c1cccc(CSc2nnc(-c3ccncc3)n2-c2cccc(Cl)c2)c1
• InChI: InChI=1S/C26H20ClN5O2S/c27-21-6-2-7-22(15-21)32-24(19-9-11-28-12-10-19)30-31-26(32)35-17-18-4-1-5-20(14-18)25(33)29-16-23-8-3-13-34-23/h1-15H,16-17H2,(H,29,33)
• InChIKey: OJVDLCGXDLDYAJ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.00
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide (CID 83278312) is 3-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide.

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

The canonical SMILES for 3-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide is O=C(NCc1ccco1)c1cccc(CSc2nnc(-c3ccncc3)n2-c2cccc(Cl)c2)c1.

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

The InChIKey is OJVDLCGXDLDYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O2S/c27-21-6-2-7-22(15-21)32-24(19-9-11-28-12-10-19)30-31-26(32)35-17-18-4-1-5-20(14-18)25(33)29-16-23-8-3-13-34-23/h1-15H,16-17H2,(H,29,33).

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

3-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 502.00 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 83278312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).