1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazole-3-carbonitrile

C10H12N6O — CID 38206670

IUPAC1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazole-3-carbonitrile
SMILESCC(C)(C)c1noc(Cn2cnc(C#N)n2)n1
InChIInChI=1S/C10H12N6O/c1-10(2,3)9-13-8(17-15-9)5-16-6-12-7(4-11)14-16/h6H,5H2,1-3H3
InChIKeyBQTILNZYFIPMJZ-UHFFFAOYSA-N
MW232.25 g/mol
LogP0.88
Rot. Bonds2

About 1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazole-3-carbonitrile

1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 38206670) has the molecular formula C10H12N6O and a molecular weight of 232.25 g/mol. Its IUPAC name is 1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazole-3-carbonitrile
PubChem CID38206670
Molecular FormulaC10H12N6O
Molecular Weight232.25 g/mol
Exact Mass232.11
IUPAC Name1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazole-3-carbonitrile
SMILESCC(C)(C)c1noc(Cn2cnc(C#N)n2)n1
InChIInChI=1S/C10H12N6O/c1-10(2,3)9-13-8(17-15-9)5-16-6-12-7(4-11)14-16/h6H,5H2,1-3H3
InChIKeyBQTILNZYFIPMJZ-UHFFFAOYSA-N
XLogP0.88
TPSA93.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazole-3-carbonitrile (CID 38206670) is 1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazole-3-carbonitrile is CC(C)(C)c1noc(Cn2cnc(C#N)n2)n1.
What is the InChIKey of 1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is BQTILNZYFIPMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O/c1-10(2,3)9-13-8(17-15-9)5-16-6-12-7(4-11)14-16/h6H,5H2,1-3H3.
What are the key properties of 1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazole-3-carbonitrile?
1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 232.25 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 38206670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).