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

C6H3Cl2N3S2 — CID 107963246

IUPAC5-(2,5-dichlorothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2cc(Cl)sc2Cl)[nH][nH]1
InChIInChI=1S/C6H3Cl2N3S2/c7-3-1-2(4(8)13-3)5-9-6(12)11-10-5/h1H,(H2,9,10,11,12)
InChIKeyFEQFERPNQVHNSM-UHFFFAOYSA-N
MW252.15 g/mol
LogP3.50
Rot. Bonds1

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

5-(2,5-dichlorothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 107963246) has the molecular formula C6H3Cl2N3S2 and a molecular weight of 252.15 g/mol. Its IUPAC name is 5-(2,5-dichlorothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(2,5-dichlorothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID107963246
Molecular FormulaC6H3Cl2N3S2
Molecular Weight252.15 g/mol
Exact Mass250.91
IUPAC Name5-(2,5-dichlorothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2cc(Cl)sc2Cl)[nH][nH]1
InChIInChI=1S/C6H3Cl2N3S2/c7-3-1-2(4(8)13-3)5-9-6(12)11-10-5/h1H,(H2,9,10,11,12)
InChIKeyFEQFERPNQVHNSM-UHFFFAOYSA-N
XLogP3.50
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2,5-dichlorothiophen-3-yl)-1H-1,2,4-triazol-3-amine
CID 107960252
5-(2-chloro-5-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 106502406
5,6-dichloro-2-(2,5-dichlorothiophen-3-yl)-1H-imidazo[4,5-b]pyridine
CID 114021455
5-(3-chloro-4-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 63194871
5-(2-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 726995
3-(2,5-dichlorothiophen-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 107963257
5-(2-bromo-5-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 81112656
2-(2,5-dichlorothiophen-3-yl)-6-(trifluoromethyl)-1H-benzimidazole
CID 107963358
4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-amine
CID 959110
8-(2,5-dichlorothiophen-3-yl)-3-methyl-7H-purine-2,6-dione
CID 107963375
1-[5-(2,5-dichlorothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
CID 107960280
2-(2,5-dichlorothiophen-3-yl)-6-fluoro-1H-benzimidazole-5-carboxylic acid
CID 107963408

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dichlorothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(2,5-dichlorothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 107963246) is 5-(2,5-dichlorothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(2,5-dichlorothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(2,5-dichlorothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione is S=c1nc(-c2cc(Cl)sc2Cl)[nH][nH]1.
What is the InChIKey of 5-(2,5-dichlorothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is FEQFERPNQVHNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl2N3S2/c7-3-1-2(4(8)13-3)5-9-6(12)11-10-5/h1H,(H2,9,10,11,12).
What are the key properties of 5-(2,5-dichlorothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(2,5-dichlorothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 252.15 g/mol, XLogP of 3.50, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dichlorothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 107963246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).