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

C16H8ClF6N3S — CID 58616597

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1cc(-n2c(-c3ccc(Cl)cc3)n[nH]c2=S)cc(C(F)(F)F)c1
InChIInChI=1S/C16H8ClF6N3S/c17-11-3-1-8(2-4-11)13-24-25-14(27)26(13)12-6-9(15(18,19)20)5-10(7-12)16(21,22)23/h1-7H,(H,25,27)
InChIKeyMZBGJLTXYBAONE-UHFFFAOYSA-N
MW423.77 g/mol
LogP6.29
Rot. Bonds2

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

4-[3,5-bis(trifluoromethyl)phenyl]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 58616597) has the molecular formula C16H8ClF6N3S and a molecular weight of 423.77 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID58616597
Molecular FormulaC16H8ClF6N3S
Molecular Weight423.77 g/mol
Exact Mass423.00
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1cc(-n2c(-c3ccc(Cl)cc3)n[nH]c2=S)cc(C(F)(F)F)c1
InChIInChI=1S/C16H8ClF6N3S/c17-11-3-1-8(2-4-11)13-24-25-14(27)26(13)12-6-9(15(18,19)20)5-10(7-12)16(21,22)23/h1-7H,(H,25,27)
InChIKeyMZBGJLTXYBAONE-UHFFFAOYSA-N
XLogP6.29
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.77
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(2-chlorophenyl)-4-phenyl-
CID 726096
5-(4-Chloro-phenyl)-4-(2,4-dimethyl-phenyl)-4H-[1,2,4]triazole-3-thiol
CID 779368
ST50338002
CID 984192
5-(2,4-dichlorophenyl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 764330
5-(2,4-dichlorophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 742321
3-[2-(4-chlorophenyl)cyclopropyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 4744972
5-benzyl-4-(4-chlorophenyl)-4H-1,2,4-triazole-3-thiol
CID 853297
4,5-Bis(4-chlorophenyl)-4h-1,2,4-triazole-3-thiol
CID 789064
5-(4-Chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazole-3-thiol
CID 764328
5-(3-Chlorophenyl)-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 676236
4-(4-chlorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 951890
4-(4-chlorophenyl)-3-[2-(4-chlorophenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione
CID 4748346

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione (CID 58616597) is 4-[3,5-bis(trifluoromethyl)phenyl]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione is FC(F)(F)c1cc(-n2c(-c3ccc(Cl)cc3)n[nH]c2=S)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is MZBGJLTXYBAONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClF6N3S/c17-11-3-1-8(2-4-11)13-24-25-14(27)26(13)12-6-9(15(18,19)20)5-10(7-12)16(21,22)23/h1-7H,(H,25,27).
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione?
4-[3,5-bis(trifluoromethyl)phenyl]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 423.77 g/mol, XLogP of 6.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 58616597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).