1-(2-methylprop-2-enyl)-5-propyltriazole-4-carbonitrile

C10H14N4 — CID 82210639

IUPAC1-(2-methylprop-2-enyl)-5-propyltriazole-4-carbonitrile
SMILESC=C(C)Cn1nnc(C#N)c1CCC
InChIInChI=1S/C10H14N4/c1-4-5-10-9(6-11)12-13-14(10)7-8(2)3/h2,4-5,7H2,1,3H3
InChIKeyYPLLFLNYOSLLLT-UHFFFAOYSA-N
MW190.25 g/mol
LogP1.68
Rot. Bonds4

About 1-(2-methylprop-2-enyl)-5-propyltriazole-4-carbonitrile

1-(2-methylprop-2-enyl)-5-propyltriazole-4-carbonitrile (PubChem CID 82210639) has the molecular formula C10H14N4 and a molecular weight of 190.25 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-5-propyltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-5-propyltriazole-4-carbonitrile
PubChem CID82210639
Molecular FormulaC10H14N4
Molecular Weight190.25 g/mol
Exact Mass190.12
IUPAC Name1-(2-methylprop-2-enyl)-5-propyltriazole-4-carbonitrile
SMILESC=C(C)Cn1nnc(C#N)c1CCC
InChIInChI=1S/C10H14N4/c1-4-5-10-9(6-11)12-13-14(10)7-8(2)3/h2,4-5,7H2,1,3H3
InChIKeyYPLLFLNYOSLLLT-UHFFFAOYSA-N
XLogP1.68
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-5-propyltriazole-4-carbonitrile?
The IUPAC name of 1-(2-methylprop-2-enyl)-5-propyltriazole-4-carbonitrile (CID 82210639) is 1-(2-methylprop-2-enyl)-5-propyltriazole-4-carbonitrile.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-5-propyltriazole-4-carbonitrile?
The canonical SMILES for 1-(2-methylprop-2-enyl)-5-propyltriazole-4-carbonitrile is C=C(C)Cn1nnc(C#N)c1CCC.
What is the InChIKey of 1-(2-methylprop-2-enyl)-5-propyltriazole-4-carbonitrile?
The InChIKey is YPLLFLNYOSLLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4/c1-4-5-10-9(6-11)12-13-14(10)7-8(2)3/h2,4-5,7H2,1,3H3.
What are the key properties of 1-(2-methylprop-2-enyl)-5-propyltriazole-4-carbonitrile?
1-(2-methylprop-2-enyl)-5-propyltriazole-4-carbonitrile has a molecular weight of 190.25 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-5-propyltriazole-4-carbonitrile is sourced from PubChem (CID 82210639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).