3-methyl-1-phenyl-5-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carbonitrile

C22H19N7S — CID 78812611

About 3-methyl-1-phenyl-5-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carbonitrile

3-methyl-1-phenyl-5-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carbonitrile (PubChem CID 78812611) has the molecular formula C22H19N7S and a molecular weight of 413.51 g/mol. Its IUPAC name is 3-methyl-1-phenyl-5-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 3-methyl-1-phenyl-5-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carbonitrile
• PubChem CID: 78812611
• Molecular Formula: C22H19N7S
• Molecular Weight: 413.51 g/mol
• Exact Mass: 413.14
• IUPAC Name: 3-methyl-1-phenyl-5-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carbonitrile
• SMILES: C=CCn1c(SCc2c(C#N)c(C)nn2-c2ccccc2)nnc1-c1ccncc1
• InChI: InChI=1S/C22H19N7S/c1-3-13-28-21(17-9-11-24-12-10-17)25-26-22(28)30-15-20-19(14-23)16(2)27-29(20)18-7-5-4-6-8-18/h3-12H,1,13,15H2,2H3
• InChIKey: LUNQFGQYQIAEBV-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 85.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.51
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenyl-5-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carbonitrile?

The IUPAC name of 3-methyl-1-phenyl-5-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carbonitrile (CID 78812611) is 3-methyl-1-phenyl-5-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carbonitrile.

What is the SMILES notation for 3-methyl-1-phenyl-5-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carbonitrile?

The canonical SMILES for 3-methyl-1-phenyl-5-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carbonitrile is C=CCn1c(SCc2c(C#N)c(C)nn2-c2ccccc2)nnc1-c1ccncc1.

What is the InChIKey of 3-methyl-1-phenyl-5-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carbonitrile?

The InChIKey is LUNQFGQYQIAEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7S/c1-3-13-28-21(17-9-11-24-12-10-17)25-26-22(28)30-15-20-19(14-23)16(2)27-29(20)18-7-5-4-6-8-18/h3-12H,1,13,15H2,2H3.

What are the key properties of 3-methyl-1-phenyl-5-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carbonitrile?

3-methyl-1-phenyl-5-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carbonitrile has a molecular weight of 413.51 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-phenyl-5-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 78812611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).