4-(2-methylsulfonylethyl)-3-propyl-1H-1,2,4-triazole-5-thione

C8H15N3O2S2 — CID 60918125

IUPAC4-(2-methylsulfonylethyl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1CCS(C)(=O)=O
InChIInChI=1S/C8H15N3O2S2/c1-3-4-7-9-10-8(14)11(7)5-6-15(2,12)13/h3-6H2,1-2H3,(H,10,14)
InChIKeyZVQAXLWBUSGCRR-UHFFFAOYSA-N
MW249.36 g/mol
LogP0.94
Rot. Bonds5

About 4-(2-methylsulfonylethyl)-3-propyl-1H-1,2,4-triazole-5-thione

4-(2-methylsulfonylethyl)-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 60918125) has the molecular formula C8H15N3O2S2 and a molecular weight of 249.36 g/mol. Its IUPAC name is 4-(2-methylsulfonylethyl)-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methylsulfonylethyl)-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID60918125
Molecular FormulaC8H15N3O2S2
Molecular Weight249.36 g/mol
Exact Mass249.06
IUPAC Name4-(2-methylsulfonylethyl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1CCS(C)(=O)=O
InChIInChI=1S/C8H15N3O2S2/c1-3-4-7-9-10-8(14)11(7)5-6-15(2,12)13/h3-6H2,1-2H3,(H,10,14)
InChIKeyZVQAXLWBUSGCRR-UHFFFAOYSA-N
XLogP0.94
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-3-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
CID 113411569
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetic acid
CID 4962445
4-(3-butoxypropyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 113481154
4-[3-(diethylamino)propyl]-3-propyl-1H-1,2,4-triazole-5-thione
CID 29073215
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone
CID 29262791
N-methyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 30789657
4-(2-phenoxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 55017666
3-propyl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 63245578
3-(2-cyclopentylethyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389970
4-[(1,3-dimethylpyrazol-4-yl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione
CID 112670990
4-[3-(dimethylamino)-2,2-dimethylpropyl]-3-propyl-1H-1,2,4-triazole-5-thione
CID 29071567
1-(2,6-dimethylmorpholin-4-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone
CID 46652183

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfonylethyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methylsulfonylethyl)-3-propyl-1H-1,2,4-triazole-5-thione (CID 60918125) is 4-(2-methylsulfonylethyl)-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methylsulfonylethyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methylsulfonylethyl)-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1CCS(C)(=O)=O.
What is the InChIKey of 4-(2-methylsulfonylethyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZVQAXLWBUSGCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2S2/c1-3-4-7-9-10-8(14)11(7)5-6-15(2,12)13/h3-6H2,1-2H3,(H,10,14).
What are the key properties of 4-(2-methylsulfonylethyl)-3-propyl-1H-1,2,4-triazole-5-thione?
4-(2-methylsulfonylethyl)-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 249.36 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfonylethyl)-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 60918125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).