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

C15H11ClN4S — CID 6871466

IUPAC4-[(E)-(3-chlorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2)n1/N=C/c1cccc(Cl)c1
InChIInChI=1S/C15H11ClN4S/c16-13-8-4-5-11(9-13)10-17-20-14(18-19-15(20)21)12-6-2-1-3-7-12/h1-10H,(H,19,21)/b17-10+
InChIKeyYZLYDFQBPIHNLK-LICLKQGHSA-N
MW314.80 g/mol
LogP4.14
Rot. Bonds3

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

4-[(E)-(3-chlorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 6871466) has the molecular formula C15H11ClN4S and a molecular weight of 314.80 g/mol. Its IUPAC name is 4-[(E)-(3-chlorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3-chlorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID6871466
Molecular FormulaC15H11ClN4S
Molecular Weight314.80 g/mol
Exact Mass314.04
IUPAC Name4-[(E)-(3-chlorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2)n1/N=C/c1cccc(Cl)c1
InChIInChI=1S/C15H11ClN4S/c16-13-8-4-5-11(9-13)10-17-20-14(18-19-15(20)21)12-6-2-1-3-7-12/h1-10H,(H,19,21)/b17-10+
InChIKeyYZLYDFQBPIHNLK-LICLKQGHSA-N
XLogP4.14
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.80
LogP ≤ 54.14
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

4-amino-5-(4-chlorophenyl)-4H-1,2,4-triazole-3-thiol
CID 689061
4H-1,2,4-Triazole-3-thiol, 5-(p-chlorophenyl)-4-methyl-
CID 736519
5-(3-chlorophenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 698884
4-Benzyl-5-(2,4-dichlorophenyl)-4h-1,2,4-triazole-3-thiol
CID 822683
4-allyl-5-(3-chlorophenyl)-4H-1,2,4-triazole-3-thiol
CID 697679
5-(3-chloro-4-methylphenyl)-4-methyl-4H-1,2,4-triazole-3-thiol
CID 713089
5-(4-Chlorophenyl)-4-ethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 726835
5-(4-chlorophenyl)-4-(1-phenylethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2945404
4-[(4-Methyl-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6858465
4-{[(E)-(4-chlorophenyl)methylidene]amino}-5-cyclohexyl-4H-1,2,4-triazole-3-thiol
CID 6859106
4-[(E)-(2-chlorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 6859330
4-Benzyl-5-(2-chlorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 969842

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-chlorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3-chlorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 6871466) is 4-[(E)-(3-chlorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3-chlorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3-chlorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccccc2)n1/N=C/c1cccc(Cl)c1.
What is the InChIKey of 4-[(E)-(3-chlorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is YZLYDFQBPIHNLK-LICLKQGHSA-N. The full InChI is InChI=1S/C15H11ClN4S/c16-13-8-4-5-11(9-13)10-17-20-14(18-19-15(20)21)12-6-2-1-3-7-12/h1-10H,(H,19,21)/b17-10+.
What are the key properties of 4-[(E)-(3-chlorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[(E)-(3-chlorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 314.80 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-chlorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6871466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).