4-(5-methyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]triazol-2-yl)benzonitrile

C13H16N4 — CID 140629058

IUPAC4-(5-methyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]triazol-2-yl)benzonitrile
SMILESCC1CCN2NC(c3ccc(C#N)cc3)CN12
InChIInChI=1S/C13H16N4/c1-10-6-7-17-15-13(9-16(10)17)12-4-2-11(8-14)3-5-12/h2-5,10,13,15H,6-7,9H2,1H3
InChIKeyCXKWACVGETUHEW-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.43
Rot. Bonds1

About 4-(5-methyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]triazol-2-yl)benzonitrile

4-(5-methyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]triazol-2-yl)benzonitrile (PubChem CID 140629058) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 4-(5-methyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]triazol-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-methyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]triazol-2-yl)benzonitrile
PubChem CID140629058
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name4-(5-methyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]triazol-2-yl)benzonitrile
SMILESCC1CCN2NC(c3ccc(C#N)cc3)CN12
InChIInChI=1S/C13H16N4/c1-10-6-7-17-15-13(9-16(10)17)12-4-2-11(8-14)3-5-12/h2-5,10,13,15H,6-7,9H2,1H3
InChIKeyCXKWACVGETUHEW-UHFFFAOYSA-N
XLogP1.43
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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4-(4-methylpiperidin-3-yl)benzonitrile
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4-(4-methylpiperidin-1-yl)benzonitrile
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4-(1-benzylpiperidin-4-yl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]triazol-2-yl)benzonitrile?
The IUPAC name of 4-(5-methyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]triazol-2-yl)benzonitrile (CID 140629058) is 4-(5-methyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]triazol-2-yl)benzonitrile.
What is the SMILES notation for 4-(5-methyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]triazol-2-yl)benzonitrile?
The canonical SMILES for 4-(5-methyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]triazol-2-yl)benzonitrile is CC1CCN2NC(c3ccc(C#N)cc3)CN12.
What is the InChIKey of 4-(5-methyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]triazol-2-yl)benzonitrile?
The InChIKey is CXKWACVGETUHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c1-10-6-7-17-15-13(9-16(10)17)12-4-2-11(8-14)3-5-12/h2-5,10,13,15H,6-7,9H2,1H3.
What are the key properties of 4-(5-methyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]triazol-2-yl)benzonitrile?
4-(5-methyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]triazol-2-yl)benzonitrile has a molecular weight of 228.30 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]triazol-2-yl)benzonitrile is sourced from PubChem (CID 140629058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).