4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione

C10H4Cl3F3N4S — CID 110521463

IUPAC4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1n[nH]c(=S)n1N=Cc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C10H4Cl3F3N4S/c11-5-1-2-6(12)7(13)4(5)3-17-20-8(10(14,15)16)18-19-9(20)21/h1-3H,(H,19,21)
InChIKeyOSTCZIPSMZYWSG-UHFFFAOYSA-N
MW375.59 g/mol
LogP4.80
Rot. Bonds2

About 4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione

4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 110521463) has the molecular formula C10H4Cl3F3N4S and a molecular weight of 375.59 g/mol. Its IUPAC name is 4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
PubChem CID110521463
Molecular FormulaC10H4Cl3F3N4S
Molecular Weight375.59 g/mol
Exact Mass373.92
IUPAC Name4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1n[nH]c(=S)n1N=Cc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C10H4Cl3F3N4S/c11-5-1-2-6(12)7(13)4(5)3-17-20-8(10(14,15)16)18-19-9(20)21/h1-3H,(H,19,21)
InChIKeyOSTCZIPSMZYWSG-UHFFFAOYSA-N
XLogP4.80
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.59
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-(4-chlorophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 5395901
6-methyl-3-sulfanylidene-4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-2H-1,2,4-triazin-5-one
CID 6229457
6-tert-butyl-3-sulfanylidene-4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-2H-1,2,4-triazin-5-one
CID 110507663
4-[(Z)-(4-bromophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 5436450
4-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 110521415
4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 45145412
4-[(4-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 1274952
3-tert-butyl-4-[(Z)-(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9411814
4-[(3,4-dimethoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 882234
3-tert-butyl-4-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9411946
4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 136874113
4-[(2,6-dichlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 3732410

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (CID 110521463) is 4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is FC(F)(F)c1n[nH]c(=S)n1N=Cc1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is OSTCZIPSMZYWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl3F3N4S/c11-5-1-2-6(12)7(13)4(5)3-17-20-8(10(14,15)16)18-19-9(20)21/h1-3H,(H,19,21).
What are the key properties of 4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 375.59 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110521463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).