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

C22H20N4O2S2 — CID 55874639

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

3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide (PubChem CID 55874639) has the molecular formula C22H20N4O2S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
• PubChem CID: 55874639
• Molecular Formula: C22H20N4O2S2
• Molecular Weight: 436.56 g/mol
• Exact Mass: 436.10
• IUPAC Name: 3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
• SMILES: O=C(NCc1ccco1)c1cccc(CSc2nnc(-c3cccs3)n2C2CC2)c1
• InChI: InChI=1S/C22H20N4O2S2/c27-21(23-13-18-6-2-10-28-18)16-5-1-4-15(12-16)14-30-22-25-24-20(19-7-3-11-29-19)26(22)17-8-9-17/h1-7,10-12,17H,8-9,13-14H2,(H,23,27)
• InChIKey: OACLWCVFSHEOMN-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.56
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide (CID 55874639) is 3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide.

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

The canonical SMILES for 3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide is O=C(NCc1ccco1)c1cccc(CSc2nnc(-c3cccs3)n2C2CC2)c1.

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

The InChIKey is OACLWCVFSHEOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S2/c27-21(23-13-18-6-2-10-28-18)16-5-1-4-15(12-16)14-30-22-25-24-20(19-7-3-11-29-19)26(22)17-8-9-17/h1-7,10-12,17H,8-9,13-14H2,(H,23,27).

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

3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 436.56 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 55874639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).