5-tert-butyl-1-(2,5-dimethylphenyl)triazole-4-carbonitrile

C15H18N4 — CID 82195795

IUPAC5-tert-butyl-1-(2,5-dimethylphenyl)triazole-4-carbonitrile
SMILESCc1ccc(C)c(-n2nnc(C#N)c2C(C)(C)C)c1
InChIInChI=1S/C15H18N4/c1-10-6-7-11(2)13(8-10)19-14(15(3,4)5)12(9-16)17-18-19/h6-8H,1-5H3
InChIKeyAHJVBWAYPUZTHL-UHFFFAOYSA-N
MW254.34 g/mol
LogP3.05
Rot. Bonds1

About 5-tert-butyl-1-(2,5-dimethylphenyl)triazole-4-carbonitrile

5-tert-butyl-1-(2,5-dimethylphenyl)triazole-4-carbonitrile (PubChem CID 82195795) has the molecular formula C15H18N4 and a molecular weight of 254.34 g/mol. Its IUPAC name is 5-tert-butyl-1-(2,5-dimethylphenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-tert-butyl-1-(2,5-dimethylphenyl)triazole-4-carbonitrile
PubChem CID82195795
Molecular FormulaC15H18N4
Molecular Weight254.34 g/mol
Exact Mass254.15
IUPAC Name5-tert-butyl-1-(2,5-dimethylphenyl)triazole-4-carbonitrile
SMILESCc1ccc(C)c(-n2nnc(C#N)c2C(C)(C)C)c1
InChIInChI=1S/C15H18N4/c1-10-6-7-11(2)13(8-10)19-14(15(3,4)5)12(9-16)17-18-19/h6-8H,1-5H3
InChIKeyAHJVBWAYPUZTHL-UHFFFAOYSA-N
XLogP3.05
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(2,5-dimethylphenyl)triazole-4-carbonitrile?
The IUPAC name of 5-tert-butyl-1-(2,5-dimethylphenyl)triazole-4-carbonitrile (CID 82195795) is 5-tert-butyl-1-(2,5-dimethylphenyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-tert-butyl-1-(2,5-dimethylphenyl)triazole-4-carbonitrile?
The canonical SMILES for 5-tert-butyl-1-(2,5-dimethylphenyl)triazole-4-carbonitrile is Cc1ccc(C)c(-n2nnc(C#N)c2C(C)(C)C)c1.
What is the InChIKey of 5-tert-butyl-1-(2,5-dimethylphenyl)triazole-4-carbonitrile?
The InChIKey is AHJVBWAYPUZTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4/c1-10-6-7-11(2)13(8-10)19-14(15(3,4)5)12(9-16)17-18-19/h6-8H,1-5H3.
What are the key properties of 5-tert-butyl-1-(2,5-dimethylphenyl)triazole-4-carbonitrile?
5-tert-butyl-1-(2,5-dimethylphenyl)triazole-4-carbonitrile has a molecular weight of 254.34 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(2,5-dimethylphenyl)triazole-4-carbonitrile is sourced from PubChem (CID 82195795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).