5-tert-butyl-3-(1,2,4-triazol-1-ylmethylsulfanyl)-1H-1,2,4-triazole

C9H14N6S — CID 67618784

IUPAC5-tert-butyl-3-(1,2,4-triazol-1-ylmethylsulfanyl)-1H-1,2,4-triazole
SMILESCC(C)(C)c1nc(SCn2cncn2)n[nH]1
InChIInChI=1S/C9H14N6S/c1-9(2,3)7-12-8(14-13-7)16-6-15-5-10-4-11-15/h4-5H,6H2,1-3H3,(H,12,13,14)
InChIKeyWELYRLHZDJDACK-UHFFFAOYSA-N
MW238.32 g/mol
LogP1.44
Rot. Bonds3

About 5-tert-butyl-3-(1,2,4-triazol-1-ylmethylsulfanyl)-1H-1,2,4-triazole

5-tert-butyl-3-(1,2,4-triazol-1-ylmethylsulfanyl)-1H-1,2,4-triazole (PubChem CID 67618784) has the molecular formula C9H14N6S and a molecular weight of 238.32 g/mol. Its IUPAC name is 5-tert-butyl-3-(1,2,4-triazol-1-ylmethylsulfanyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-tert-butyl-3-(1,2,4-triazol-1-ylmethylsulfanyl)-1H-1,2,4-triazole
PubChem CID67618784
Molecular FormulaC9H14N6S
Molecular Weight238.32 g/mol
Exact Mass238.10
IUPAC Name5-tert-butyl-3-(1,2,4-triazol-1-ylmethylsulfanyl)-1H-1,2,4-triazole
SMILESCC(C)(C)c1nc(SCn2cncn2)n[nH]1
InChIInChI=1S/C9H14N6S/c1-9(2,3)7-12-8(14-13-7)16-6-15-5-10-4-11-15/h4-5H,6H2,1-3H3,(H,12,13,14)
InChIKeyWELYRLHZDJDACK-UHFFFAOYSA-N
XLogP1.44
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.32
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(1,2,4-triazol-1-ylmethylsulfanyl)-1H-1,2,4-triazole?
The IUPAC name of 5-tert-butyl-3-(1,2,4-triazol-1-ylmethylsulfanyl)-1H-1,2,4-triazole (CID 67618784) is 5-tert-butyl-3-(1,2,4-triazol-1-ylmethylsulfanyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-tert-butyl-3-(1,2,4-triazol-1-ylmethylsulfanyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-tert-butyl-3-(1,2,4-triazol-1-ylmethylsulfanyl)-1H-1,2,4-triazole is CC(C)(C)c1nc(SCn2cncn2)n[nH]1.
What is the InChIKey of 5-tert-butyl-3-(1,2,4-triazol-1-ylmethylsulfanyl)-1H-1,2,4-triazole?
The InChIKey is WELYRLHZDJDACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6S/c1-9(2,3)7-12-8(14-13-7)16-6-15-5-10-4-11-15/h4-5H,6H2,1-3H3,(H,12,13,14).
What are the key properties of 5-tert-butyl-3-(1,2,4-triazol-1-ylmethylsulfanyl)-1H-1,2,4-triazole?
5-tert-butyl-3-(1,2,4-triazol-1-ylmethylsulfanyl)-1H-1,2,4-triazole has a molecular weight of 238.32 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(1,2,4-triazol-1-ylmethylsulfanyl)-1H-1,2,4-triazole is sourced from PubChem (CID 67618784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).