1-butyl-5-(2,2-dimethylpropyl)triazole-4-carbonitrile

C12H20N4 — CID 69385879

IUPAC1-butyl-5-(2,2-dimethylpropyl)triazole-4-carbonitrile
SMILESCCCCn1nnc(C#N)c1CC(C)(C)C
InChIInChI=1S/C12H20N4/c1-5-6-7-16-11(8-12(2,3)4)10(9-13)14-15-16/h5-8H2,1-4H3
InChIKeyIFYZRGVLYZLDOH-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.54
Rot. Bonds4

About 1-butyl-5-(2,2-dimethylpropyl)triazole-4-carbonitrile

1-butyl-5-(2,2-dimethylpropyl)triazole-4-carbonitrile (PubChem CID 69385879) has the molecular formula C12H20N4 and a molecular weight of 220.32 g/mol. Its IUPAC name is 1-butyl-5-(2,2-dimethylpropyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-butyl-5-(2,2-dimethylpropyl)triazole-4-carbonitrile
PubChem CID69385879
Molecular FormulaC12H20N4
Molecular Weight220.32 g/mol
Exact Mass220.17
IUPAC Name1-butyl-5-(2,2-dimethylpropyl)triazole-4-carbonitrile
SMILESCCCCn1nnc(C#N)c1CC(C)(C)C
InChIInChI=1S/C12H20N4/c1-5-6-7-16-11(8-12(2,3)4)10(9-13)14-15-16/h5-8H2,1-4H3
InChIKeyIFYZRGVLYZLDOH-UHFFFAOYSA-N
XLogP2.54
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-(2,2-dimethylpropyl)triazole-4-carbonitrile?
The IUPAC name of 1-butyl-5-(2,2-dimethylpropyl)triazole-4-carbonitrile (CID 69385879) is 1-butyl-5-(2,2-dimethylpropyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-butyl-5-(2,2-dimethylpropyl)triazole-4-carbonitrile?
The canonical SMILES for 1-butyl-5-(2,2-dimethylpropyl)triazole-4-carbonitrile is CCCCn1nnc(C#N)c1CC(C)(C)C.
What is the InChIKey of 1-butyl-5-(2,2-dimethylpropyl)triazole-4-carbonitrile?
The InChIKey is IFYZRGVLYZLDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4/c1-5-6-7-16-11(8-12(2,3)4)10(9-13)14-15-16/h5-8H2,1-4H3.
What are the key properties of 1-butyl-5-(2,2-dimethylpropyl)triazole-4-carbonitrile?
1-butyl-5-(2,2-dimethylpropyl)triazole-4-carbonitrile has a molecular weight of 220.32 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-(2,2-dimethylpropyl)triazole-4-carbonitrile is sourced from PubChem (CID 69385879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).