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

C16H12Cl2N4S — CID 6879797

IUPAC4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C16H12Cl2N4S/c1-10-3-2-4-12(7-10)15-20-21-16(23)22(15)19-9-11-5-6-13(17)14(18)8-11/h2-9H,1H3,(H,21,23)/b19-9+
InChIKeyDONOKKAOWOSMFX-DJKKODMXSA-N
MW363.27 g/mol
LogP5.11
Rot. Bonds3

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

4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6879797) has the molecular formula C16H12Cl2N4S and a molecular weight of 363.27 g/mol. Its IUPAC name is 4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID6879797
Molecular FormulaC16H12Cl2N4S
Molecular Weight363.27 g/mol
Exact Mass362.02
IUPAC Name4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C16H12Cl2N4S/c1-10-3-2-4-12(7-10)15-20-21-16(23)22(15)19-9-11-5-6-13(17)14(18)8-11/h2-9H,1H3,(H,21,23)/b19-9+
InChIKeyDONOKKAOWOSMFX-DJKKODMXSA-N
XLogP5.11
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.27
LogP ≤ 55.11
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)-(3,4-dichlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 6879797) is 4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is DONOKKAOWOSMFX-DJKKODMXSA-N. The full InChI is InChI=1S/C16H12Cl2N4S/c1-10-3-2-4-12(7-10)15-20-21-16(23)22(15)19-9-11-5-6-13(17)14(18)8-11/h2-9H,1H3,(H,21,23)/b19-9+.
What are the key properties of 4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 363.27 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6879797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).