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

C22H21N5O2S — CID 91634505

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

3-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide (PubChem CID 91634505) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 3-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
• PubChem CID: 91634505
• Molecular Formula: C22H21N5O2S
• Molecular Weight: 419.51 g/mol
• Exact Mass: 419.14
• IUPAC Name: 3-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
• SMILES: CCn1c(SCc2cccc(C(=O)NCc3ccco3)c2)nnc1-c1cccnc1
• InChI: InChI=1S/C22H21N5O2S/c1-2-27-20(18-8-4-10-23-13-18)25-26-22(27)30-15-16-6-3-7-17(12-16)21(28)24-14-19-9-5-11-29-19/h3-13H,2,14-15H2,1H3,(H,24,28)
• InChIKey: SNYHBVLOLWXKNJ-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.51
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide (CID 91634505) is 3-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide.

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

The canonical SMILES for 3-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide is CCn1c(SCc2cccc(C(=O)NCc3ccco3)c2)nnc1-c1cccnc1.

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

The InChIKey is SNYHBVLOLWXKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-2-27-20(18-8-4-10-23-13-18)25-26-22(27)30-15-16-6-3-7-17(12-16)21(28)24-14-19-9-5-11-29-19/h3-13H,2,14-15H2,1H3,(H,24,28).

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

3-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 419.51 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 91634505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).