(Z)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile

C22H11F6N5S — CID 175436826

About (Z)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile

(Z)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 175436826) has the molecular formula C22H11F6N5S and a molecular weight of 491.42 g/mol. Its IUPAC name is (Z)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile
• PubChem CID: 175436826
• Molecular Formula: C22H11F6N5S
• Molecular Weight: 491.42 g/mol
• Exact Mass: 491.06
• IUPAC Name: (Z)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile
• SMILES: N#C/C(=C/n1nc(-c2ccccc2C(F)(F)F)nc1-c1ccccc1C(F)(F)F)c1nccs1
• InChI: InChI=1S/C22H11F6N5S/c23-21(24,25)16-7-3-1-5-14(16)18-31-19(15-6-2-4-8-17(15)22(26,27)28)33(32-18)12-13(11-29)20-30-9-10-34-20/h1-10,12H/b13-12-
• InChIKey: SSPFGZULOMUGOQ-SEYXRHQNSA-N
• XLogP: 6.63
• TPSA: 67.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.42
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile?

The IUPAC name of (Z)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile (CID 175436826) is (Z)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (Z)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (Z)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile is N#C/C(=C/n1nc(-c2ccccc2C(F)(F)F)nc1-c1ccccc1C(F)(F)F)c1nccs1.

What is the InChIKey of (Z)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile?

The InChIKey is SSPFGZULOMUGOQ-SEYXRHQNSA-N. The full InChI is InChI=1S/C22H11F6N5S/c23-21(24,25)16-7-3-1-5-14(16)18-31-19(15-6-2-4-8-17(15)22(26,27)28)33(32-18)12-13(11-29)20-30-9-10-34-20/h1-10,12H/b13-12-.

What are the key properties of (Z)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile?

(Z)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 491.42 g/mol, XLogP of 6.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 175436826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).