1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperazine-2-carbonitrile

C12H20N6 — CID 79086078

IUPAC1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperazine-2-carbonitrile
SMILESCC(C)Cn1ncnc1CN1CCNCC1C#N
InChIInChI=1S/C12H20N6/c1-10(2)7-18-12(15-9-16-18)8-17-4-3-14-6-11(17)5-13/h9-11,14H,3-4,6-8H2,1-2H3
InChIKeyAMQKOKJTBSJBHN-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.23
Rot. Bonds4

About 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperazine-2-carbonitrile

1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperazine-2-carbonitrile (PubChem CID 79086078) has the molecular formula C12H20N6 and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperazine-2-carbonitrile
PubChem CID79086078
Molecular FormulaC12H20N6
Molecular Weight248.33 g/mol
Exact Mass248.17
IUPAC Name1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperazine-2-carbonitrile
SMILESCC(C)Cn1ncnc1CN1CCNCC1C#N
InChIInChI=1S/C12H20N6/c1-10(2)7-18-12(15-9-16-18)8-17-4-3-14-6-11(17)5-13/h9-11,14H,3-4,6-8H2,1-2H3
InChIKeyAMQKOKJTBSJBHN-UHFFFAOYSA-N
XLogP0.23
TPSA69.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperazine-2-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-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperazine-2-carbonitrile?
The IUPAC name of 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperazine-2-carbonitrile (CID 79086078) is 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperazine-2-carbonitrile.
What is the SMILES notation for 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperazine-2-carbonitrile?
The canonical SMILES for 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperazine-2-carbonitrile is CC(C)Cn1ncnc1CN1CCNCC1C#N.
What is the InChIKey of 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperazine-2-carbonitrile?
The InChIKey is AMQKOKJTBSJBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6/c1-10(2)7-18-12(15-9-16-18)8-17-4-3-14-6-11(17)5-13/h9-11,14H,3-4,6-8H2,1-2H3.
What are the key properties of 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperazine-2-carbonitrile?
1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperazine-2-carbonitrile has a molecular weight of 248.33 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperazine-2-carbonitrile is sourced from PubChem (CID 79086078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).