5-[(E)-2-phenylethenyl]-1-propyltriazole-4-carbonitrile

C14H14N4 — CID 82205093

IUPAC5-[(E)-2-phenylethenyl]-1-propyltriazole-4-carbonitrile
SMILESCCCn1nnc(C#N)c1/C=C/c1ccccc1
InChIInChI=1S/C14H14N4/c1-2-10-18-14(13(11-15)16-17-18)9-8-12-6-4-3-5-7-12/h3-9H,2,10H2,1H3/b9-8+
InChIKeyJEXGEBJNBIBHFQ-CMDGGOBGSA-N
MW238.29 g/mol
LogP2.73
Rot. Bonds4

About 5-[(E)-2-phenylethenyl]-1-propyltriazole-4-carbonitrile

5-[(E)-2-phenylethenyl]-1-propyltriazole-4-carbonitrile (PubChem CID 82205093) has the molecular formula C14H14N4 and a molecular weight of 238.29 g/mol. Its IUPAC name is 5-[(E)-2-phenylethenyl]-1-propyltriazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(E)-2-phenylethenyl]-1-propyltriazole-4-carbonitrile
PubChem CID82205093
Molecular FormulaC14H14N4
Molecular Weight238.29 g/mol
Exact Mass238.12
IUPAC Name5-[(E)-2-phenylethenyl]-1-propyltriazole-4-carbonitrile
SMILESCCCn1nnc(C#N)c1/C=C/c1ccccc1
InChIInChI=1S/C14H14N4/c1-2-10-18-14(13(11-15)16-17-18)9-8-12-6-4-3-5-7-12/h3-9H,2,10H2,1H3/b9-8+
InChIKeyJEXGEBJNBIBHFQ-CMDGGOBGSA-N
XLogP2.73
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(E)-2-(4-methylphenyl)ethenyl]-1-pentyltriazole-4-carbonitrile
CID 82205814
1-[(2-fluorophenyl)methyl]-5-[(E)-2-phenylethenyl]triazole-4-carbonitrile
CID 82203955
5-(2-phenylethyl)-1-propyltriazole-4-carbonitrile
CID 82204999
1-(2-ethoxyphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carbonitrile
CID 94937901
[1-pentyl-5-[(E)-2-phenylethenyl]triazol-4-yl]methanol
CID 82205810
5-(3-phenoxypropyl)-1-propyltriazole-4-carbonitrile
CID 82205011
1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carbonitrile
CID 82198035
5-tert-butyl-1-propyltriazole-4-carbonitrile
CID 69382836
1-hexyl-5-phenyltriazole-4-carbonitrile
CID 82205979
5-benzyl-1-heptyltriazole-4-carbonitrile
CID 82208067
5-nitro-1-propyltriazole-4-carbonitrile
CID 69384284
5-[(2,6-dimethylphenoxy)methyl]-1-propyltriazole-4-carbonitrile
CID 82205041

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-phenylethenyl]-1-propyltriazole-4-carbonitrile?
The IUPAC name of 5-[(E)-2-phenylethenyl]-1-propyltriazole-4-carbonitrile (CID 82205093) is 5-[(E)-2-phenylethenyl]-1-propyltriazole-4-carbonitrile.
What is the SMILES notation for 5-[(E)-2-phenylethenyl]-1-propyltriazole-4-carbonitrile?
The canonical SMILES for 5-[(E)-2-phenylethenyl]-1-propyltriazole-4-carbonitrile is CCCn1nnc(C#N)c1/C=C/c1ccccc1.
What is the InChIKey of 5-[(E)-2-phenylethenyl]-1-propyltriazole-4-carbonitrile?
The InChIKey is JEXGEBJNBIBHFQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H14N4/c1-2-10-18-14(13(11-15)16-17-18)9-8-12-6-4-3-5-7-12/h3-9H,2,10H2,1H3/b9-8+.
What are the key properties of 5-[(E)-2-phenylethenyl]-1-propyltriazole-4-carbonitrile?
5-[(E)-2-phenylethenyl]-1-propyltriazole-4-carbonitrile has a molecular weight of 238.29 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-phenylethenyl]-1-propyltriazole-4-carbonitrile is sourced from PubChem (CID 82205093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).