4-(2-methyl-2-methylsulfonylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

C11H15N3O2S3 — CID 79561512

IUPAC4-(2-methyl-2-methylsulfonylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)(Cn1c(-c2cccs2)n[nH]c1=S)S(C)(=O)=O
InChIInChI=1S/C11H15N3O2S3/c1-11(2,19(3,15)16)7-14-9(12-13-10(14)17)8-5-4-6-18-8/h4-6H,7H2,1-3H3,(H,13,17)
InChIKeyLHVHQPWFRKZXNU-UHFFFAOYSA-N
MW317.46 g/mol
LogP2.49
Rot. Bonds4

About 4-(2-methyl-2-methylsulfonylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

4-(2-methyl-2-methylsulfonylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 79561512) has the molecular formula C11H15N3O2S3 and a molecular weight of 317.46 g/mol. Its IUPAC name is 4-(2-methyl-2-methylsulfonylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methyl-2-methylsulfonylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID79561512
Molecular FormulaC11H15N3O2S3
Molecular Weight317.46 g/mol
Exact Mass317.03
IUPAC Name4-(2-methyl-2-methylsulfonylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)(Cn1c(-c2cccs2)n[nH]c1=S)S(C)(=O)=O
InChIInChI=1S/C11H15N3O2S3/c1-11(2,19(3,15)16)7-14-9(12-13-10(14)17)8-5-4-6-18-8/h4-6H,7H2,1-3H3,(H,13,17)
InChIKeyLHVHQPWFRKZXNU-UHFFFAOYSA-N
XLogP2.49
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 106276410
4-(2-methyl-2-methylsulfonylpropyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 79563228
4-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 29073839
4-(1-methylsulfonylpropan-2-yl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 64644003
4-(3-cyclopentylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 106005770
4-[(2-methylcyclohexyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 63547261
1-(3,5-dimethylpiperidin-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone
CID 43016805
4-[(2-chlorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 29073874
N-(3-methylbutan-2-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 46666252
4-[2-(1-methylpyrazol-3-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 106105623
N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 18118208
N-(6-methyl-2-pyridinyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 17425112

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-2-methylsulfonylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methyl-2-methylsulfonylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 79561512) is 4-(2-methyl-2-methylsulfonylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methyl-2-methylsulfonylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methyl-2-methylsulfonylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is CC(C)(Cn1c(-c2cccs2)n[nH]c1=S)S(C)(=O)=O.
What is the InChIKey of 4-(2-methyl-2-methylsulfonylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is LHVHQPWFRKZXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S3/c1-11(2,19(3,15)16)7-14-9(12-13-10(14)17)8-5-4-6-18-8/h4-6H,7H2,1-3H3,(H,13,17).
What are the key properties of 4-(2-methyl-2-methylsulfonylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-(2-methyl-2-methylsulfonylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 317.46 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-2-methylsulfonylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 79561512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).