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

C16H12Cl2N4S — CID 1384332

IUPAC3-(2,4-dichlorophenyl)-4-[(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1C=Nn1c(-c2ccc(Cl)cc2Cl)n[nH]c1=S
InChIInChI=1S/C16H12Cl2N4S/c1-10-4-2-3-5-11(10)9-19-22-15(20-21-16(22)23)13-7-6-12(17)8-14(13)18/h2-9H,1H3,(H,21,23)
InChIKeyNLHKNCZHBLGEBI-UHFFFAOYSA-N
MW363.27 g/mol
LogP5.11
Rot. Bonds3

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

3-(2,4-dichlorophenyl)-4-[(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 1384332) has the molecular formula C16H12Cl2N4S and a molecular weight of 363.27 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-4-[(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-4-[(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID1384332
Molecular FormulaC16H12Cl2N4S
Molecular Weight363.27 g/mol
Exact Mass362.02
IUPAC Name3-(2,4-dichlorophenyl)-4-[(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1C=Nn1c(-c2ccc(Cl)cc2Cl)n[nH]c1=S
InChIInChI=1S/C16H12Cl2N4S/c1-10-4-2-3-5-11(10)9-19-22-15(20-21-16(22)23)13-7-6-12(17)8-14(13)18/h2-9H,1H3,(H,21,23)
InChIKeyNLHKNCZHBLGEBI-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

3-(2,4-dichlorophenyl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 2145375
3-(2,4-dichlorophenyl)-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1418635
2-[2-[[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid
CID 1347025
4-[(E)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione
CID 55353106
3-(2-chlorophenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630445
3-(2,4-dichlorophenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860827
N-[4-[(Z)-[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl]acetamide
CID 9174645
4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6885401
3-(3-chlorophenyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859342
3-(2-chlorophenyl)-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879062
3-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 951470
4-[(2-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 1419287

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-4-[(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,4-dichlorophenyl)-4-[(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 1384332) is 3-(2,4-dichlorophenyl)-4-[(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-4-[(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,4-dichlorophenyl)-4-[(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1ccccc1C=Nn1c(-c2ccc(Cl)cc2Cl)n[nH]c1=S.
What is the InChIKey of 3-(2,4-dichlorophenyl)-4-[(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is NLHKNCZHBLGEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4S/c1-10-4-2-3-5-11(10)9-19-22-15(20-21-16(22)23)13-7-6-12(17)8-14(13)18/h2-9H,1H3,(H,21,23).
What are the key properties of 3-(2,4-dichlorophenyl)-4-[(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(2,4-dichlorophenyl)-4-[(2-methylphenyl)methylideneamino]-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 3-(2,4-dichlorophenyl)-4-[(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1384332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).