1-butan-2-yl-8aH-cyclohepta[d]triazole-5-carbonitrile

C12H14N4 — CID 134239727

IUPAC1-butan-2-yl-8aH-cyclohepta[d]triazole-5-carbonitrile
SMILESCCC(C)N1N=NC2=CC(C#N)=CC=CC21
InChIInChI=1S/C12H14N4/c1-3-9(2)16-12-6-4-5-10(8-13)7-11(12)14-15-16/h4-7,9,12H,3H2,1-2H3
InChIKeyPPFUJFLEWGUSQH-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.74
Rot. Bonds2

About 1-butan-2-yl-8aH-cyclohepta[d]triazole-5-carbonitrile

1-butan-2-yl-8aH-cyclohepta[d]triazole-5-carbonitrile (PubChem CID 134239727) has the molecular formula C12H14N4 and a molecular weight of 214.27 g/mol. Its IUPAC name is 1-butan-2-yl-8aH-cyclohepta[d]triazole-5-carbonitrile.

Molecular Properties

Compound Name1-butan-2-yl-8aH-cyclohepta[d]triazole-5-carbonitrile
PubChem CID134239727
Molecular FormulaC12H14N4
Molecular Weight214.27 g/mol
Exact Mass214.12
IUPAC Name1-butan-2-yl-8aH-cyclohepta[d]triazole-5-carbonitrile
SMILESCCC(C)N1N=NC2=CC(C#N)=CC=CC21
InChIInChI=1S/C12H14N4/c1-3-9(2)16-12-6-4-5-10(8-13)7-11(12)14-15-16/h4-7,9,12H,3H2,1-2H3
InChIKeyPPFUJFLEWGUSQH-UHFFFAOYSA-N
XLogP2.74
TPSA51.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-butan-2-yl-8aH-cyclohepta[d]triazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-8aH-cyclohepta[d]triazole-5-carbonitrile?
The IUPAC name of 1-butan-2-yl-8aH-cyclohepta[d]triazole-5-carbonitrile (CID 134239727) is 1-butan-2-yl-8aH-cyclohepta[d]triazole-5-carbonitrile.
What is the SMILES notation for 1-butan-2-yl-8aH-cyclohepta[d]triazole-5-carbonitrile?
The canonical SMILES for 1-butan-2-yl-8aH-cyclohepta[d]triazole-5-carbonitrile is CCC(C)N1N=NC2=CC(C#N)=CC=CC21.
What is the InChIKey of 1-butan-2-yl-8aH-cyclohepta[d]triazole-5-carbonitrile?
The InChIKey is PPFUJFLEWGUSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4/c1-3-9(2)16-12-6-4-5-10(8-13)7-11(12)14-15-16/h4-7,9,12H,3H2,1-2H3.
What are the key properties of 1-butan-2-yl-8aH-cyclohepta[d]triazole-5-carbonitrile?
1-butan-2-yl-8aH-cyclohepta[d]triazole-5-carbonitrile has a molecular weight of 214.27 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-8aH-cyclohepta[d]triazole-5-carbonitrile is sourced from PubChem (CID 134239727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).