1-(4-butylphenyl)-5-propyltriazole-4-carbonitrile

C16H20N4 — CID 82195914

IUPAC1-(4-butylphenyl)-5-propyltriazole-4-carbonitrile
SMILESCCCCc1ccc(-n2nnc(C#N)c2CCC)cc1
InChIInChI=1S/C16H20N4/c1-3-5-7-13-8-10-14(11-9-13)20-16(6-4-2)15(12-17)18-19-20/h8-11H,3-7H2,1-2H3
InChIKeyJSDSSJYXVPPHIN-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.43
Rot. Bonds6

About 1-(4-butylphenyl)-5-propyltriazole-4-carbonitrile

1-(4-butylphenyl)-5-propyltriazole-4-carbonitrile (PubChem CID 82195914) has the molecular formula C16H20N4 and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-(4-butylphenyl)-5-propyltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-butylphenyl)-5-propyltriazole-4-carbonitrile
PubChem CID82195914
Molecular FormulaC16H20N4
Molecular Weight268.36 g/mol
Exact Mass268.17
IUPAC Name1-(4-butylphenyl)-5-propyltriazole-4-carbonitrile
SMILESCCCCc1ccc(-n2nnc(C#N)c2CCC)cc1
InChIInChI=1S/C16H20N4/c1-3-5-7-13-8-10-14(11-9-13)20-16(6-4-2)15(12-17)18-19-20/h8-11H,3-7H2,1-2H3
InChIKeyJSDSSJYXVPPHIN-UHFFFAOYSA-N
XLogP3.43
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-butyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197604
1-(4-butylphenyl)-5-cyclopropyltriazole-4-carbonitrile
CID 82195929
1-(3,5-dimethylphenyl)-5-propyltriazole-4-carbonitrile
CID 82198695
5-[2-(4-methylphenyl)ethyl]-1-phenyltriazole-4-carbonitrile
CID 82200234
1-(3,4-diethoxyphenyl)-5-propyltriazole-4-carbonitrile
CID 82200845
1-(3-bromophenyl)-5-butyltriazole-4-carbonitrile
CID 82196980
1-(3-fluorophenyl)-5-propyltriazole-4-carbonitrile
CID 82197005
5-butyl-1-(2-fluorophenyl)triazole-4-carbonitrile
CID 82196454
1-(4-ethylphenyl)-5-methyltriazole-4-carbonitrile
CID 82198355
5-butyl-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile
CID 82203184
5-butyl-1-[(4-chlorophenyl)methyl]triazole-4-carbonitrile
CID 82203308
5-butyl-1-(3-chloro-2-methylphenyl)triazole-4-carbonitrile
CID 82196375

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-5-propyltriazole-4-carbonitrile?
The IUPAC name of 1-(4-butylphenyl)-5-propyltriazole-4-carbonitrile (CID 82195914) is 1-(4-butylphenyl)-5-propyltriazole-4-carbonitrile.
What is the SMILES notation for 1-(4-butylphenyl)-5-propyltriazole-4-carbonitrile?
The canonical SMILES for 1-(4-butylphenyl)-5-propyltriazole-4-carbonitrile is CCCCc1ccc(-n2nnc(C#N)c2CCC)cc1.
What is the InChIKey of 1-(4-butylphenyl)-5-propyltriazole-4-carbonitrile?
The InChIKey is JSDSSJYXVPPHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4/c1-3-5-7-13-8-10-14(11-9-13)20-16(6-4-2)15(12-17)18-19-20/h8-11H,3-7H2,1-2H3.
What are the key properties of 1-(4-butylphenyl)-5-propyltriazole-4-carbonitrile?
1-(4-butylphenyl)-5-propyltriazole-4-carbonitrile has a molecular weight of 268.36 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-5-propyltriazole-4-carbonitrile is sourced from PubChem (CID 82195914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).