4-(2,5-dichloro-4-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

C13H9Cl2N3S2 — CID 104727484

IUPAC4-(2,5-dichloro-4-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1cc(Cl)c(-n2c(-c3cccs3)n[nH]c2=S)cc1Cl
InChIInChI=1S/C13H9Cl2N3S2/c1-7-5-9(15)10(6-8(7)14)18-12(16-17-13(18)19)11-3-2-4-20-11/h2-6H,1H3,(H,17,19)
InChIKeyLYPONLKPAQAJEH-UHFFFAOYSA-N
MW342.28 g/mol
LogP5.27
Rot. Bonds2

About 4-(2,5-dichloro-4-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

4-(2,5-dichloro-4-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 104727484) has the molecular formula C13H9Cl2N3S2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 4-(2,5-dichloro-4-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,5-dichloro-4-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID104727484
Molecular FormulaC13H9Cl2N3S2
Molecular Weight342.28 g/mol
Exact Mass340.96
IUPAC Name4-(2,5-dichloro-4-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1cc(Cl)c(-n2c(-c3cccs3)n[nH]c2=S)cc1Cl
InChIInChI=1S/C13H9Cl2N3S2/c1-7-5-9(15)10(6-8(7)14)18-12(16-17-13(18)19)11-3-2-4-20-11/h2-6H,1H3,(H,17,19)
InChIKeyLYPONLKPAQAJEH-UHFFFAOYSA-N
XLogP5.27
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.28
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(2,5-dichloro-4-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

4-(4-chloro-2-iodophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 107636709
4-(2,3-dimethylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 28830678
4-(5-bromo-4-fluoro-2-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 107592991
4-(4-hydroxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 142163527
4-(4-ethoxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 16637046
4-(2-bromo-5-chloro-4-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 104724552
4-(5-fluoro-3-pyridinyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 114254560
4-(dimethylamino)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 83018416
3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)benzonitrile
CID 29074067
4-[(2-chlorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 29073874
4-[(2,6-dichlorophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 3818318
(2S)-N-(3,4-dichlorophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 52536632

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichloro-4-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,5-dichloro-4-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 104727484) is 4-(2,5-dichloro-4-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,5-dichloro-4-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,5-dichloro-4-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is Cc1cc(Cl)c(-n2c(-c3cccs3)n[nH]c2=S)cc1Cl.
What is the InChIKey of 4-(2,5-dichloro-4-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is LYPONLKPAQAJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3S2/c1-7-5-9(15)10(6-8(7)14)18-12(16-17-13(18)19)11-3-2-4-20-11/h2-6H,1H3,(H,17,19).
What are the key properties of 4-(2,5-dichloro-4-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-(2,5-dichloro-4-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 342.28 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichloro-4-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 104727484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).