3-(2,5-dichlorothiophen-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione

C12H7Cl2N3S2 — CID 107963257

IUPAC3-(2,5-dichlorothiophen-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cc(Cl)sc2Cl)n1-c1ccccc1
InChIInChI=1S/C12H7Cl2N3S2/c13-9-6-8(10(14)19-9)11-15-16-12(18)17(11)7-4-2-1-3-5-7/h1-6H,(H,16,18)
InChIKeyUHYGWIVZQARCMS-UHFFFAOYSA-N
MW328.25 g/mol
LogP4.97
Rot. Bonds2

About 3-(2,5-dichlorothiophen-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione

3-(2,5-dichlorothiophen-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 107963257) has the molecular formula C12H7Cl2N3S2 and a molecular weight of 328.25 g/mol. Its IUPAC name is 3-(2,5-dichlorothiophen-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,5-dichlorothiophen-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID107963257
Molecular FormulaC12H7Cl2N3S2
Molecular Weight328.25 g/mol
Exact Mass326.95
IUPAC Name3-(2,5-dichlorothiophen-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cc(Cl)sc2Cl)n1-c1ccccc1
InChIInChI=1S/C12H7Cl2N3S2/c13-9-6-8(10(14)19-9)11-15-16-12(18)17(11)7-4-2-1-3-5-7/h1-6H,(H,16,18)
InChIKeyUHYGWIVZQARCMS-UHFFFAOYSA-N
XLogP4.97
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391373
3-(3-chlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 692215
3-(5-bromo-2-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391364
3-(2-chlorophenyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 899210
3-(5-methyl-1,2-oxazol-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 113300562
3-(2-chloro-6-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391419
3-(2-bromo-3-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 107982983
3-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 135544586
3-(5-chloro-3-methyl-1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 3079562
3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 78915366
3-(1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 2393489
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichlorothiophen-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,5-dichlorothiophen-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 107963257) is 3-(2,5-dichlorothiophen-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,5-dichlorothiophen-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,5-dichlorothiophen-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cc(Cl)sc2Cl)n1-c1ccccc1.
What is the InChIKey of 3-(2,5-dichlorothiophen-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is UHYGWIVZQARCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2N3S2/c13-9-6-8(10(14)19-9)11-15-16-12(18)17(11)7-4-2-1-3-5-7/h1-6H,(H,16,18).
What are the key properties of 3-(2,5-dichlorothiophen-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(2,5-dichlorothiophen-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 328.25 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichlorothiophen-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 107963257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).