1-(2-tert-butylsulfonylethyl)-3-methyl-1,2,4-triazole

C9H17N3O2S — CID 58486127

IUPAC1-(2-tert-butylsulfonylethyl)-3-methyl-1,2,4-triazole
SMILESCc1ncn(CCS(=O)(=O)C(C)(C)C)n1
InChIInChI=1S/C9H17N3O2S/c1-8-10-7-12(11-8)5-6-15(13,14)9(2,3)4/h7H,5-6H2,1-4H3
InChIKeyYNNJZFSDCRNZKF-UHFFFAOYSA-N
MW231.32 g/mol
LogP0.80
Rot. Bonds3

About 1-(2-tert-butylsulfonylethyl)-3-methyl-1,2,4-triazole

1-(2-tert-butylsulfonylethyl)-3-methyl-1,2,4-triazole (PubChem CID 58486127) has the molecular formula C9H17N3O2S and a molecular weight of 231.32 g/mol. Its IUPAC name is 1-(2-tert-butylsulfonylethyl)-3-methyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(2-tert-butylsulfonylethyl)-3-methyl-1,2,4-triazole
PubChem CID58486127
Molecular FormulaC9H17N3O2S
Molecular Weight231.32 g/mol
Exact Mass231.10
IUPAC Name1-(2-tert-butylsulfonylethyl)-3-methyl-1,2,4-triazole
SMILESCc1ncn(CCS(=O)(=O)C(C)(C)C)n1
InChIInChI=1S/C9H17N3O2S/c1-8-10-7-12(11-8)5-6-15(13,14)9(2,3)4/h7H,5-6H2,1-4H3
InChIKeyYNNJZFSDCRNZKF-UHFFFAOYSA-N
XLogP0.80
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(2-tert-butylsulfonylethyl)-3-methyl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfonylethyl)-3-methyl-1,2,4-triazole?
The IUPAC name of 1-(2-tert-butylsulfonylethyl)-3-methyl-1,2,4-triazole (CID 58486127) is 1-(2-tert-butylsulfonylethyl)-3-methyl-1,2,4-triazole.
What is the SMILES notation for 1-(2-tert-butylsulfonylethyl)-3-methyl-1,2,4-triazole?
The canonical SMILES for 1-(2-tert-butylsulfonylethyl)-3-methyl-1,2,4-triazole is Cc1ncn(CCS(=O)(=O)C(C)(C)C)n1.
What is the InChIKey of 1-(2-tert-butylsulfonylethyl)-3-methyl-1,2,4-triazole?
The InChIKey is YNNJZFSDCRNZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2S/c1-8-10-7-12(11-8)5-6-15(13,14)9(2,3)4/h7H,5-6H2,1-4H3.
What are the key properties of 1-(2-tert-butylsulfonylethyl)-3-methyl-1,2,4-triazole?
1-(2-tert-butylsulfonylethyl)-3-methyl-1,2,4-triazole has a molecular weight of 231.32 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfonylethyl)-3-methyl-1,2,4-triazole is sourced from PubChem (CID 58486127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).