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

C16H12Cl2N4S — CID 1388004

IUPAC4-[(2,3-dichlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2n[nH]c(=S)n2N=Cc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C16H12Cl2N4S/c1-10-5-7-11(8-6-10)15-20-21-16(23)22(15)19-9-12-3-2-4-13(17)14(12)18/h2-9H,1H3,(H,21,23)
InChIKeyXBYUOPYNKSCEAM-UHFFFAOYSA-N
MW363.27 g/mol
LogP5.11
Rot. Bonds3

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

4-[(2,3-dichlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 1388004) has the molecular formula C16H12Cl2N4S and a molecular weight of 363.27 g/mol. Its IUPAC name is 4-[(2,3-dichlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(2,3-dichlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID1388004
Molecular FormulaC16H12Cl2N4S
Molecular Weight363.27 g/mol
Exact Mass362.02
IUPAC Name4-[(2,3-dichlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2n[nH]c(=S)n2N=Cc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C16H12Cl2N4S/c1-10-5-7-11(8-6-10)15-20-21-16(23)22(15)19-9-12-3-2-4-13(17)14(12)18/h2-9H,1H3,(H,21,23)
InChIKeyXBYUOPYNKSCEAM-UHFFFAOYSA-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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Related Compounds

4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 9358808
4-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 6860051
4-[(2-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 938333
4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 6404129
4-[(E)-(2-chlorophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6878978
4-[(2,6-dichlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 3732410
3-(4-methylphenyl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859281
4-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 3607290
3-benzyl-4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520240
3-(4-methylphenyl)-4-(pyridin-4-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 668485
3-(4-tert-butylphenyl)-4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6862009
3-(4-chlorophenyl)-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1415188

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dichlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(2,3-dichlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 1388004) is 4-[(2,3-dichlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(2,3-dichlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(2,3-dichlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-c2n[nH]c(=S)n2N=Cc2cccc(Cl)c2Cl)cc1.
What is the InChIKey of 4-[(2,3-dichlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XBYUOPYNKSCEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4S/c1-10-5-7-11(8-6-10)15-20-21-16(23)22(15)19-9-12-3-2-4-13(17)14(12)18/h2-9H,1H3,(H,21,23).
What are the key properties of 4-[(2,3-dichlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(2,3-dichlorophenyl)methylideneamino]-3-(4-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-[(2,3-dichlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1388004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).