4-[4-[1-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]phenyl]-1H-1,2,4-triazole-5-thione

C18H13ClF3N3S — CID 153379654

About 4-[4-[1-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]phenyl]-1H-1,2,4-triazole-5-thione

4-[4-[1-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 153379654) has the molecular formula C18H13ClF3N3S and a molecular weight of 395.84 g/mol. Its IUPAC name is 4-[4-[1-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[4-[1-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]phenyl]-1H-1,2,4-triazole-5-thione
• PubChem CID: 153379654
• Molecular Formula: C18H13ClF3N3S
• Molecular Weight: 395.84 g/mol
• Exact Mass: 395.05
• IUPAC Name: 4-[4-[1-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]phenyl]-1H-1,2,4-triazole-5-thione
• SMILES: FC(F)(F)c1cc(C2(c3ccc(-n4cn[nH]c4=S)cc3)CC2)ccc1Cl
• InChI: InChI=1S/C18H13ClF3N3S/c19-15-6-3-12(9-14(15)18(20,21)22)17(7-8-17)11-1-4-13(5-2-11)25-10-23-24-16(25)26/h1-6,9-10H,7-8H2,(H,24,26)
• InChIKey: IOLCCGGZGWSVQZ-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 33.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.84
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]phenyl]-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[4-[1-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]phenyl]-1H-1,2,4-triazole-5-thione (CID 153379654) is 4-[4-[1-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]phenyl]-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 4-[4-[1-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]phenyl]-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 4-[4-[1-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]phenyl]-1H-1,2,4-triazole-5-thione is FC(F)(F)c1cc(C2(c3ccc(-n4cn[nH]c4=S)cc3)CC2)ccc1Cl.

What is the InChIKey of 4-[4-[1-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]phenyl]-1H-1,2,4-triazole-5-thione?

The InChIKey is IOLCCGGZGWSVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3S/c19-15-6-3-12(9-14(15)18(20,21)22)17(7-8-17)11-1-4-13(5-2-11)25-10-23-24-16(25)26/h1-6,9-10H,7-8H2,(H,24,26).

What are the key properties of 4-[4-[1-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]phenyl]-1H-1,2,4-triazole-5-thione?

4-[4-[1-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 395.84 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 153379654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).