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

C10H13N3O2S3 — CID 64644003

IUPAC4-(1-methylsulfonylpropan-2-yl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(CS(C)(=O)=O)n1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C10H13N3O2S3/c1-7(6-18(2,14)15)13-9(11-12-10(13)16)8-4-3-5-17-8/h3-5,7H,6H2,1-2H3,(H,12,16)
InChIKeyKTULEZRBLWIMCN-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.27
Rot. Bonds4

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

4-(1-methylsulfonylpropan-2-yl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 64644003) has the molecular formula C10H13N3O2S3 and a molecular weight of 303.43 g/mol. Its IUPAC name is 4-(1-methylsulfonylpropan-2-yl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(1-methylsulfonylpropan-2-yl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID64644003
Molecular FormulaC10H13N3O2S3
Molecular Weight303.43 g/mol
Exact Mass303.02
IUPAC Name4-(1-methylsulfonylpropan-2-yl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(CS(C)(=O)=O)n1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C10H13N3O2S3/c1-7(6-18(2,14)15)13-9(11-12-10(13)16)8-4-3-5-17-8/h3-5,7H,6H2,1-2H3,(H,12,16)
InChIKeyKTULEZRBLWIMCN-UHFFFAOYSA-N
XLogP2.27
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.27
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

(2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate
CID 7129288
4-[1-(dimethylamino)-3-methylbutan-2-yl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 61480093
N,N-dimethyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 60699471
(2S)-N-[(3S)-2-methylpentan-3-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95284250
4-(2-methyl-2-methylsulfonylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 79561512
(2R)-N-[(2R)-3-methylbutan-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95049780
(2R)-N-[(2R)-pentan-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 97210964
4-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 29073839
(4-ethoxyphenyl) (2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate
CID 97316366
(2S)-N-(2-methoxyphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95049739
N-cycloheptyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 71881549
(2S)-N-(4-chlorophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95049742

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylsulfonylpropan-2-yl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(1-methylsulfonylpropan-2-yl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 64644003) is 4-(1-methylsulfonylpropan-2-yl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(1-methylsulfonylpropan-2-yl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(1-methylsulfonylpropan-2-yl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is CC(CS(C)(=O)=O)n1c(-c2cccs2)n[nH]c1=S.
What is the InChIKey of 4-(1-methylsulfonylpropan-2-yl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is KTULEZRBLWIMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S3/c1-7(6-18(2,14)15)13-9(11-12-10(13)16)8-4-3-5-17-8/h3-5,7H,6H2,1-2H3,(H,12,16).
What are the key properties of 4-(1-methylsulfonylpropan-2-yl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-(1-methylsulfonylpropan-2-yl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 303.43 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylsulfonylpropan-2-yl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64644003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).