4-(2,2-dimethylpropyl)-1-(2-methylsulfanylpropan-2-yl)triazole

C11H21N3S — CID 126758662

IUPAC4-(2,2-dimethylpropyl)-1-(2-methylsulfanylpropan-2-yl)triazole
SMILESCSC(C)(C)n1cc(CC(C)(C)C)nn1
InChIInChI=1S/C11H21N3S/c1-10(2,3)7-9-8-14(13-12-9)11(4,5)15-6/h8H,7H2,1-6H3
InChIKeyRJIKHPROCQPJSW-UHFFFAOYSA-N
MW227.38 g/mol
LogP2.92
Rot. Bonds3

About 4-(2,2-dimethylpropyl)-1-(2-methylsulfanylpropan-2-yl)triazole

4-(2,2-dimethylpropyl)-1-(2-methylsulfanylpropan-2-yl)triazole (PubChem CID 126758662) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-1-(2-methylsulfanylpropan-2-yl)triazole.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-1-(2-methylsulfanylpropan-2-yl)triazole
PubChem CID126758662
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC Name4-(2,2-dimethylpropyl)-1-(2-methylsulfanylpropan-2-yl)triazole
SMILESCSC(C)(C)n1cc(CC(C)(C)C)nn1
InChIInChI=1S/C11H21N3S/c1-10(2,3)7-9-8-14(13-12-9)11(4,5)15-6/h8H,7H2,1-6H3
InChIKeyRJIKHPROCQPJSW-UHFFFAOYSA-N
XLogP2.92
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-1-(2-methylsulfanylpropan-2-yl)triazole?
The IUPAC name of 4-(2,2-dimethylpropyl)-1-(2-methylsulfanylpropan-2-yl)triazole (CID 126758662) is 4-(2,2-dimethylpropyl)-1-(2-methylsulfanylpropan-2-yl)triazole.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-1-(2-methylsulfanylpropan-2-yl)triazole?
The canonical SMILES for 4-(2,2-dimethylpropyl)-1-(2-methylsulfanylpropan-2-yl)triazole is CSC(C)(C)n1cc(CC(C)(C)C)nn1.
What is the InChIKey of 4-(2,2-dimethylpropyl)-1-(2-methylsulfanylpropan-2-yl)triazole?
The InChIKey is RJIKHPROCQPJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-10(2,3)7-9-8-14(13-12-9)11(4,5)15-6/h8H,7H2,1-6H3.
What are the key properties of 4-(2,2-dimethylpropyl)-1-(2-methylsulfanylpropan-2-yl)triazole?
4-(2,2-dimethylpropyl)-1-(2-methylsulfanylpropan-2-yl)triazole has a molecular weight of 227.38 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-1-(2-methylsulfanylpropan-2-yl)triazole is sourced from PubChem (CID 126758662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).