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

C15H10ClFN4S — CID 939929

IUPAC3-(4-chlorophenyl)-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(C=Nn2c(-c3ccc(Cl)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C15H10ClFN4S/c16-12-5-3-11(4-6-12)14-19-20-15(22)21(14)18-9-10-1-7-13(17)8-2-10/h1-9H,(H,20,22)
InChIKeyMPRBLRBYWZJMMQ-UHFFFAOYSA-N
MW332.79 g/mol
LogP4.28
Rot. Bonds3

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

3-(4-chlorophenyl)-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 939929) has the molecular formula C15H10ClFN4S and a molecular weight of 332.79 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID939929
Molecular FormulaC15H10ClFN4S
Molecular Weight332.79 g/mol
Exact Mass332.03
IUPAC Name3-(4-chlorophenyl)-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(C=Nn2c(-c3ccc(Cl)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C15H10ClFN4S/c16-12-5-3-11(4-6-12)14-19-20-15(22)21(14)18-9-10-1-7-13(17)8-2-10/h1-9H,(H,20,22)
InChIKeyMPRBLRBYWZJMMQ-UHFFFAOYSA-N
XLogP4.28
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 54.28
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-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5350823
3-(4-fluorophenyl)-4-[(E)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859156
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
4-[(Z)-(4-chlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 5425222
3-(4-fluorophenyl)-4-[(Z)-thiophen-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 8826697
4-[(2,6-dichlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 3732410
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-[(2-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 938333
methyl 4-[[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 3817738
3-(4-methylphenyl)-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5390379

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-chlorophenyl)-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 939929) is 3-(4-chlorophenyl)-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-chlorophenyl)-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is Fc1ccc(C=Nn2c(-c3ccc(Cl)cc3)n[nH]c2=S)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is MPRBLRBYWZJMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFN4S/c16-12-5-3-11(4-6-12)14-19-20-15(22)21(14)18-9-10-1-7-13(17)8-2-10/h1-9H,(H,20,22).
What are the key properties of 3-(4-chlorophenyl)-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(4-chlorophenyl)-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 332.79 g/mol, XLogP of 4.28, 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-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 939929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).