3-tert-butyl-5-methyl-4-(2-methylsulfonylethyl)-1,2,4-triazole

C10H19N3O2S — CID 129175050

IUPAC3-tert-butyl-5-methyl-4-(2-methylsulfonylethyl)-1,2,4-triazole
SMILESCc1nnc(C(C)(C)C)n1CCS(C)(=O)=O
InChIInChI=1S/C10H19N3O2S/c1-8-11-12-9(10(2,3)4)13(8)6-7-16(5,14)15/h6-7H2,1-5H3
InChIKeyVQEGEFLHHQFMSV-UHFFFAOYSA-N
MW245.35 g/mol
LogP0.93
Rot. Bonds3

About 3-tert-butyl-5-methyl-4-(2-methylsulfonylethyl)-1,2,4-triazole

3-tert-butyl-5-methyl-4-(2-methylsulfonylethyl)-1,2,4-triazole (PubChem CID 129175050) has the molecular formula C10H19N3O2S and a molecular weight of 245.35 g/mol. Its IUPAC name is 3-tert-butyl-5-methyl-4-(2-methylsulfonylethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-methyl-4-(2-methylsulfonylethyl)-1,2,4-triazole
PubChem CID129175050
Molecular FormulaC10H19N3O2S
Molecular Weight245.35 g/mol
Exact Mass245.12
IUPAC Name3-tert-butyl-5-methyl-4-(2-methylsulfonylethyl)-1,2,4-triazole
SMILESCc1nnc(C(C)(C)C)n1CCS(C)(=O)=O
InChIInChI=1S/C10H19N3O2S/c1-8-11-12-9(10(2,3)4)13(8)6-7-16(5,14)15/h6-7H2,1-5H3
InChIKeyVQEGEFLHHQFMSV-UHFFFAOYSA-N
XLogP0.93
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-methyl-4-(2-methylsulfonylethyl)-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-5-methyl-4-(2-methylsulfonylethyl)-1,2,4-triazole (CID 129175050) is 3-tert-butyl-5-methyl-4-(2-methylsulfonylethyl)-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-5-methyl-4-(2-methylsulfonylethyl)-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-5-methyl-4-(2-methylsulfonylethyl)-1,2,4-triazole is Cc1nnc(C(C)(C)C)n1CCS(C)(=O)=O.
What is the InChIKey of 3-tert-butyl-5-methyl-4-(2-methylsulfonylethyl)-1,2,4-triazole?
The InChIKey is VQEGEFLHHQFMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2S/c1-8-11-12-9(10(2,3)4)13(8)6-7-16(5,14)15/h6-7H2,1-5H3.
What are the key properties of 3-tert-butyl-5-methyl-4-(2-methylsulfonylethyl)-1,2,4-triazole?
3-tert-butyl-5-methyl-4-(2-methylsulfonylethyl)-1,2,4-triazole has a molecular weight of 245.35 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-methyl-4-(2-methylsulfonylethyl)-1,2,4-triazole is sourced from PubChem (CID 129175050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).