1-(1-tert-butylsulfanyl-3-methylbutyl)-1,2,4-triazole

C11H21N3S — CID 70568399

IUPAC1-(1-tert-butylsulfanyl-3-methylbutyl)-1,2,4-triazole
SMILESCC(C)CC(SC(C)(C)C)n1cncn1
InChIInChI=1S/C11H21N3S/c1-9(2)6-10(15-11(3,4)5)14-8-12-7-13-14/h7-10H,6H2,1-5H3
InChIKeyKCSMMMICHLXEGK-UHFFFAOYSA-N
MW227.38 g/mol
LogP3.35
Rot. Bonds4

About 1-(1-tert-butylsulfanyl-3-methylbutyl)-1,2,4-triazole

1-(1-tert-butylsulfanyl-3-methylbutyl)-1,2,4-triazole (PubChem CID 70568399) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is 1-(1-tert-butylsulfanyl-3-methylbutyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(1-tert-butylsulfanyl-3-methylbutyl)-1,2,4-triazole
PubChem CID70568399
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC Name1-(1-tert-butylsulfanyl-3-methylbutyl)-1,2,4-triazole
SMILESCC(C)CC(SC(C)(C)C)n1cncn1
InChIInChI=1S/C11H21N3S/c1-9(2)6-10(15-11(3,4)5)14-8-12-7-13-14/h7-10H,6H2,1-5H3
InChIKeyKCSMMMICHLXEGK-UHFFFAOYSA-N
XLogP3.35
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylsulfanyl-3-methylbutyl)-1,2,4-triazole?
The IUPAC name of 1-(1-tert-butylsulfanyl-3-methylbutyl)-1,2,4-triazole (CID 70568399) is 1-(1-tert-butylsulfanyl-3-methylbutyl)-1,2,4-triazole.
What is the SMILES notation for 1-(1-tert-butylsulfanyl-3-methylbutyl)-1,2,4-triazole?
The canonical SMILES for 1-(1-tert-butylsulfanyl-3-methylbutyl)-1,2,4-triazole is CC(C)CC(SC(C)(C)C)n1cncn1.
What is the InChIKey of 1-(1-tert-butylsulfanyl-3-methylbutyl)-1,2,4-triazole?
The InChIKey is KCSMMMICHLXEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-9(2)6-10(15-11(3,4)5)14-8-12-7-13-14/h7-10H,6H2,1-5H3.
What are the key properties of 1-(1-tert-butylsulfanyl-3-methylbutyl)-1,2,4-triazole?
1-(1-tert-butylsulfanyl-3-methylbutyl)-1,2,4-triazole has a molecular weight of 227.38 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylsulfanyl-3-methylbutyl)-1,2,4-triazole is sourced from PubChem (CID 70568399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).