5-butyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile

C16H20N4 — CID 82197604

IUPAC5-butyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
SMILESCCCCc1c(C#N)nnn1-c1ccc(C(C)C)cc1
InChIInChI=1S/C16H20N4/c1-4-5-6-16-15(11-17)18-19-20(16)14-9-7-13(8-10-14)12(2)3/h7-10,12H,4-6H2,1-3H3
InChIKeyDESZREIEVVMWBV-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.60
Rot. Bonds5

About 5-butyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile

5-butyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile (PubChem CID 82197604) has the molecular formula C16H20N4 and a molecular weight of 268.36 g/mol. Its IUPAC name is 5-butyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-butyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
PubChem CID82197604
Molecular FormulaC16H20N4
Molecular Weight268.36 g/mol
Exact Mass268.17
IUPAC Name5-butyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
SMILESCCCCc1c(C#N)nnn1-c1ccc(C(C)C)cc1
InChIInChI=1S/C16H20N4/c1-4-5-6-16-15(11-17)18-19-20(16)14-9-7-13(8-10-14)12(2)3/h7-10,12H,4-6H2,1-3H3
InChIKeyDESZREIEVVMWBV-UHFFFAOYSA-N
XLogP3.60
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-butylphenyl)-5-propyltriazole-4-carbonitrile
CID 82195914
5-benzyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197643
1-(3-bromophenyl)-5-butyltriazole-4-carbonitrile
CID 82196980
5-butyl-1-propan-2-yltriazole-4-carbonitrile
CID 69381786
5-butyl-1-(2-fluorophenyl)triazole-4-carbonitrile
CID 82196454
5-butyl-1-(3-chloro-2-methylphenyl)triazole-4-carbonitrile
CID 82196375
1-(4-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile
CID 82199103
5-phenyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197634
1-(3,5-dimethylphenyl)-5-propyltriazole-4-carbonitrile
CID 82198695
1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonitrile
CID 82200799
5-butyl-1-(2,4-dimethoxyphenyl)triazole-4-carbonitrile
CID 82197876
5-butyl-1-[(4-chlorophenyl)methyl]triazole-4-carbonitrile
CID 82203308

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile?
The IUPAC name of 5-butyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile (CID 82197604) is 5-butyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-butyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile?
The canonical SMILES for 5-butyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile is CCCCc1c(C#N)nnn1-c1ccc(C(C)C)cc1.
What is the InChIKey of 5-butyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile?
The InChIKey is DESZREIEVVMWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4/c1-4-5-6-16-15(11-17)18-19-20(16)14-9-7-13(8-10-14)12(2)3/h7-10,12H,4-6H2,1-3H3.
What are the key properties of 5-butyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile?
5-butyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile has a molecular weight of 268.36 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile is sourced from PubChem (CID 82197604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).