1-tert-butyl-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole

C12H21N3OS — CID 67618908

IUPAC1-tert-butyl-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole
SMILESCC(C)(C)n1ncnc1SCC1CCCCO1
InChIInChI=1S/C12H21N3OS/c1-12(2,3)15-11(13-9-14-15)17-8-10-6-4-5-7-16-10/h9-10H,4-8H2,1-3H3
InChIKeyMCZGYXOAINYXFN-UHFFFAOYSA-N
MW255.39 g/mol
LogP2.69
Rot. Bonds3

About 1-tert-butyl-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole

1-tert-butyl-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole (PubChem CID 67618908) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 1-tert-butyl-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-tert-butyl-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole
PubChem CID67618908
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name1-tert-butyl-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole
SMILESCC(C)(C)n1ncnc1SCC1CCCCO1
InChIInChI=1S/C12H21N3OS/c1-12(2,3)15-11(13-9-14-15)17-8-10-6-4-5-7-16-10/h9-10H,4-8H2,1-3H3
InChIKeyMCZGYXOAINYXFN-UHFFFAOYSA-N
XLogP2.69
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 1-tert-butyl-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole (CID 67618908) is 1-tert-butyl-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 1-tert-butyl-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 1-tert-butyl-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole is CC(C)(C)n1ncnc1SCC1CCCCO1.
What is the InChIKey of 1-tert-butyl-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole?
The InChIKey is MCZGYXOAINYXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-12(2,3)15-11(13-9-14-15)17-8-10-6-4-5-7-16-10/h9-10H,4-8H2,1-3H3.
What are the key properties of 1-tert-butyl-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole?
1-tert-butyl-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole has a molecular weight of 255.39 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 67618908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).