1-tert-butyl-4-methylsulfanyltriazole

C7H13N3S — CID 20516630

IUPAC1-tert-butyl-4-methylsulfanyltriazole
SMILESCSc1cn(C(C)(C)C)nn1
InChIInChI=1S/C7H13N3S/c1-7(2,3)10-5-6(11-4)8-9-10/h5H,1-4H3
InChIKeyWCVONAZWPPWVOD-UHFFFAOYSA-N
MW171.27 g/mol
LogP1.75
Rot. Bonds1

About 1-tert-butyl-4-methylsulfanyltriazole

1-tert-butyl-4-methylsulfanyltriazole (PubChem CID 20516630) has the molecular formula C7H13N3S and a molecular weight of 171.27 g/mol. Its IUPAC name is 1-tert-butyl-4-methylsulfanyltriazole.

Molecular Properties

Compound Name1-tert-butyl-4-methylsulfanyltriazole
PubChem CID20516630
Molecular FormulaC7H13N3S
Molecular Weight171.27 g/mol
Exact Mass171.08
IUPAC Name1-tert-butyl-4-methylsulfanyltriazole
SMILESCSc1cn(C(C)(C)C)nn1
InChIInChI=1S/C7H13N3S/c1-7(2,3)10-5-6(11-4)8-9-10/h5H,1-4H3
InChIKeyWCVONAZWPPWVOD-UHFFFAOYSA-N
XLogP1.75
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methylsulfanyltriazole?
The IUPAC name of 1-tert-butyl-4-methylsulfanyltriazole (CID 20516630) is 1-tert-butyl-4-methylsulfanyltriazole.
What is the SMILES notation for 1-tert-butyl-4-methylsulfanyltriazole?
The canonical SMILES for 1-tert-butyl-4-methylsulfanyltriazole is CSc1cn(C(C)(C)C)nn1.
What is the InChIKey of 1-tert-butyl-4-methylsulfanyltriazole?
The InChIKey is WCVONAZWPPWVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S/c1-7(2,3)10-5-6(11-4)8-9-10/h5H,1-4H3.
What are the key properties of 1-tert-butyl-4-methylsulfanyltriazole?
1-tert-butyl-4-methylsulfanyltriazole has a molecular weight of 171.27 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methylsulfanyltriazole is sourced from PubChem (CID 20516630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).