3-ethyl-5-(2-methylpropyl)triazole-4-carbonitrile

C9H14N4 — CID 69383070

IUPAC3-ethyl-5-(2-methylpropyl)triazole-4-carbonitrile
SMILESCCn1nnc(CC(C)C)c1C#N
InChIInChI=1S/C9H14N4/c1-4-13-9(6-10)8(11-12-13)5-7(2)3/h7H,4-5H2,1-3H3
InChIKeyCPTKRBOJJOCADX-UHFFFAOYSA-N
MW178.24 g/mol
LogP1.37
Rot. Bonds3

About 3-ethyl-5-(2-methylpropyl)triazole-4-carbonitrile

3-ethyl-5-(2-methylpropyl)triazole-4-carbonitrile (PubChem CID 69383070) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is 3-ethyl-5-(2-methylpropyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name3-ethyl-5-(2-methylpropyl)triazole-4-carbonitrile
PubChem CID69383070
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC Name3-ethyl-5-(2-methylpropyl)triazole-4-carbonitrile
SMILESCCn1nnc(CC(C)C)c1C#N
InChIInChI=1S/C9H14N4/c1-4-13-9(6-10)8(11-12-13)5-7(2)3/h7H,4-5H2,1-3H3
InChIKeyCPTKRBOJJOCADX-UHFFFAOYSA-N
XLogP1.37
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(2-methylpropyl)triazole-4-carbonitrile?
The IUPAC name of 3-ethyl-5-(2-methylpropyl)triazole-4-carbonitrile (CID 69383070) is 3-ethyl-5-(2-methylpropyl)triazole-4-carbonitrile.
What is the SMILES notation for 3-ethyl-5-(2-methylpropyl)triazole-4-carbonitrile?
The canonical SMILES for 3-ethyl-5-(2-methylpropyl)triazole-4-carbonitrile is CCn1nnc(CC(C)C)c1C#N.
What is the InChIKey of 3-ethyl-5-(2-methylpropyl)triazole-4-carbonitrile?
The InChIKey is CPTKRBOJJOCADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4/c1-4-13-9(6-10)8(11-12-13)5-7(2)3/h7H,4-5H2,1-3H3.
What are the key properties of 3-ethyl-5-(2-methylpropyl)triazole-4-carbonitrile?
3-ethyl-5-(2-methylpropyl)triazole-4-carbonitrile has a molecular weight of 178.24 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(2-methylpropyl)triazole-4-carbonitrile is sourced from PubChem (CID 69383070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).