3-[[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile

C21H23ClN6OS — CID 2369882

About 3-[[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile

3-[[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile (PubChem CID 2369882) has the molecular formula C21H23ClN6OS and a molecular weight of 442.98 g/mol. Its IUPAC name is 3-[[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile.

Molecular Properties

• Compound Name: 3-[[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile
• PubChem CID: 2369882
• Molecular Formula: C21H23ClN6OS
• Molecular Weight: 442.98 g/mol
• Exact Mass: 442.13
• IUPAC Name: 3-[[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile
• SMILES: COCCn1c(-c2ccc(Cl)cc2)nn(CN(CCC#N)Cc2cccnc2)c1=S
• InChI: InChI=1S/C21H23ClN6OS/c1-29-13-12-27-20(18-5-7-19(22)8-6-18)25-28(21(27)30)16-26(11-3-9-23)15-17-4-2-10-24-14-17/h2,4-8,10,14H,3,11-13,15-16H2,1H3
• InChIKey: YMFXHINLXRPVCI-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 71.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.98
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile?

The IUPAC name of 3-[[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile (CID 2369882) is 3-[[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile.

What is the SMILES notation for 3-[[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile?

The canonical SMILES for 3-[[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile is COCCn1c(-c2ccc(Cl)cc2)nn(CN(CCC#N)Cc2cccnc2)c1=S.

What is the InChIKey of 3-[[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile?

The InChIKey is YMFXHINLXRPVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6OS/c1-29-13-12-27-20(18-5-7-19(22)8-6-18)25-28(21(27)30)16-26(11-3-9-23)15-17-4-2-10-24-14-17/h2,4-8,10,14H,3,11-13,15-16H2,1H3.

What are the key properties of 3-[[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile?

3-[[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile has a molecular weight of 442.98 g/mol, XLogP of 4.15, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile is sourced from PubChem (CID 2369882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).