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

C17H15ClN4S — CID 5410296

IUPAC4-[(E)-1-(4-chlorophenyl)ethylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESC/C(=N\n1c(-c2ccc(C)cc2)n[nH]c1=S)c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN4S/c1-11-3-5-14(6-4-11)16-19-20-17(23)22(16)21-12(2)13-7-9-15(18)10-8-13/h3-10H,1-2H3,(H,20,23)/b21-12+
InChIKeySHUHVVPCLSOLHK-CIAFOILYSA-N
MW342.86 g/mol
LogP4.84
Rot. Bonds3

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

4-[(E)-1-(4-chlorophenyl)ethylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 5410296) has the molecular formula C17H15ClN4S and a molecular weight of 342.86 g/mol. Its IUPAC name is 4-[(E)-1-(4-chlorophenyl)ethylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-1-(4-chlorophenyl)ethylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID5410296
Molecular FormulaC17H15ClN4S
Molecular Weight342.86 g/mol
Exact Mass342.07
IUPAC Name4-[(E)-1-(4-chlorophenyl)ethylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESC/C(=N\n1c(-c2ccc(C)cc2)n[nH]c1=S)c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN4S/c1-11-3-5-14(6-4-11)16-19-20-17(23)22(16)21-12(2)13-7-9-15(18)10-8-13/h3-10H,1-2H3,(H,20,23)/b21-12+
InChIKeySHUHVVPCLSOLHK-CIAFOILYSA-N
XLogP4.84
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.86
LogP ≤ 54.84
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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-(4-chlorophenyl)ethylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-1-(4-chlorophenyl)ethylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 5410296) is 4-[(E)-1-(4-chlorophenyl)ethylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-1-(4-chlorophenyl)ethylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-1-(4-chlorophenyl)ethylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is C/C(=N\n1c(-c2ccc(C)cc2)n[nH]c1=S)c1ccc(Cl)cc1.
What is the InChIKey of 4-[(E)-1-(4-chlorophenyl)ethylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SHUHVVPCLSOLHK-CIAFOILYSA-N. The full InChI is InChI=1S/C17H15ClN4S/c1-11-3-5-14(6-4-11)16-19-20-17(23)22(16)21-12(2)13-7-9-15(18)10-8-13/h3-10H,1-2H3,(H,20,23)/b21-12+.
What are the key properties of 4-[(E)-1-(4-chlorophenyl)ethylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-1-(4-chlorophenyl)ethylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 342.86 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-(4-chlorophenyl)ethylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5410296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).