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

C16H10ClF3N4S — CID 5350823

IUPAC3-(4-chlorophenyl)-4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1ccc(/C=N/n2c(-c3ccc(Cl)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C16H10ClF3N4S/c17-13-7-3-11(4-8-13)14-22-23-15(25)24(14)21-9-10-1-5-12(6-2-10)16(18,19)20/h1-9H,(H,23,25)/b21-9+
InChIKeyZLVJVPDLUBZRQB-ZVBGSRNCSA-N
MW382.80 g/mol
LogP5.16
Rot. Bonds3

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

3-(4-chlorophenyl)-4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 5350823) has the molecular formula C16H10ClF3N4S and a molecular weight of 382.80 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID5350823
Molecular FormulaC16H10ClF3N4S
Molecular Weight382.80 g/mol
Exact Mass382.03
IUPAC Name3-(4-chlorophenyl)-4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1ccc(/C=N/n2c(-c3ccc(Cl)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C16H10ClF3N4S/c17-13-7-3-11(4-8-13)14-22-23-15(25)24(14)21-9-10-1-5-12(6-2-10)16(18,19)20/h1-9H,(H,23,25)/b21-9+
InChIKeyZLVJVPDLUBZRQB-ZVBGSRNCSA-N
XLogP5.16
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.80
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 939929
4-[(Z)-(4-chlorophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 5395901
4-[(Z)-(4-chlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 5425222
3-(4-methylphenyl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859281
3-(4-chlorophenyl)-4-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860239
3-(5-methyl-1H-pyrazol-3-yl)-4-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1392391
4-(benzylideneamino)-3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 123522342
methyl 4-[(E)-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 6861214
4-[(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 929561
4-[(Z)-(4-methylphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5425033
3-(4-methylphenyl)-4-(pyridin-4-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 668485
3-(4-tert-butylphenyl)-4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6862009

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-chlorophenyl)-4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 5350823) is 3-(4-chlorophenyl)-4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-chlorophenyl)-4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is FC(F)(F)c1ccc(/C=N/n2c(-c3ccc(Cl)cc3)n[nH]c2=S)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is ZLVJVPDLUBZRQB-ZVBGSRNCSA-N. The full InChI is InChI=1S/C16H10ClF3N4S/c17-13-7-3-11(4-8-13)14-22-23-15(25)24(14)21-9-10-1-5-12(6-2-10)16(18,19)20/h1-9H,(H,23,25)/b21-9+.
What are the key properties of 3-(4-chlorophenyl)-4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(4-chlorophenyl)-4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 382.80 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5350823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).