[4-chloro-3-(trifluoromethyl)phenyl]-[4-(5-sulfanyl-1,5-dihydro-1,2,4-triazol-4-yl)phenyl]methanone

C16H11ClF3N3OS — CID 156694737

About [4-chloro-3-(trifluoromethyl)phenyl]-[4-(5-sulfanyl-1,5-dihydro-1,2,4-triazol-4-yl)phenyl]methanone

[4-chloro-3-(trifluoromethyl)phenyl]-[4-(5-sulfanyl-1,5-dihydro-1,2,4-triazol-4-yl)phenyl]methanone (PubChem CID 156694737) has the molecular formula C16H11ClF3N3OS and a molecular weight of 385.80 g/mol. Its IUPAC name is [4-chloro-3-(trifluoromethyl)phenyl]-[4-(5-sulfanyl-1,5-dihydro-1,2,4-triazol-4-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [4-chloro-3-(trifluoromethyl)phenyl]-[4-(5-sulfanyl-1,5-dihydro-1,2,4-triazol-4-yl)phenyl]methanone
• PubChem CID: 156694737
• Molecular Formula: C16H11ClF3N3OS
• Molecular Weight: 385.80 g/mol
• Exact Mass: 385.03
• IUPAC Name: [4-chloro-3-(trifluoromethyl)phenyl]-[4-(5-sulfanyl-1,5-dihydro-1,2,4-triazol-4-yl)phenyl]methanone
• SMILES: O=C(c1ccc(N2C=NNC2S)cc1)c1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C16H11ClF3N3OS/c17-13-6-3-10(7-12(13)16(18,19)20)14(24)9-1-4-11(5-2-9)23-8-21-22-15(23)25/h1-8,15,22,25H
• InChIKey: BYONCGDETBKZBH-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 44.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.80
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(trifluoromethyl)phenyl]-[4-(5-sulfanyl-1,5-dihydro-1,2,4-triazol-4-yl)phenyl]methanone?

The IUPAC name of [4-chloro-3-(trifluoromethyl)phenyl]-[4-(5-sulfanyl-1,5-dihydro-1,2,4-triazol-4-yl)phenyl]methanone (CID 156694737) is [4-chloro-3-(trifluoromethyl)phenyl]-[4-(5-sulfanyl-1,5-dihydro-1,2,4-triazol-4-yl)phenyl]methanone.

What is the SMILES notation for [4-chloro-3-(trifluoromethyl)phenyl]-[4-(5-sulfanyl-1,5-dihydro-1,2,4-triazol-4-yl)phenyl]methanone?

The canonical SMILES for [4-chloro-3-(trifluoromethyl)phenyl]-[4-(5-sulfanyl-1,5-dihydro-1,2,4-triazol-4-yl)phenyl]methanone is O=C(c1ccc(N2C=NNC2S)cc1)c1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of [4-chloro-3-(trifluoromethyl)phenyl]-[4-(5-sulfanyl-1,5-dihydro-1,2,4-triazol-4-yl)phenyl]methanone?

The InChIKey is BYONCGDETBKZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3OS/c17-13-6-3-10(7-12(13)16(18,19)20)14(24)9-1-4-11(5-2-9)23-8-21-22-15(23)25/h1-8,15,22,25H.

What are the key properties of [4-chloro-3-(trifluoromethyl)phenyl]-[4-(5-sulfanyl-1,5-dihydro-1,2,4-triazol-4-yl)phenyl]methanone?

[4-chloro-3-(trifluoromethyl)phenyl]-[4-(5-sulfanyl-1,5-dihydro-1,2,4-triazol-4-yl)phenyl]methanone has a molecular weight of 385.80 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-3-(trifluoromethyl)phenyl]-[4-(5-sulfanyl-1,5-dihydro-1,2,4-triazol-4-yl)phenyl]methanone is sourced from PubChem (CID 156694737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).