5-tert-butyl-1-(1-phenylethyl)triazole-4-carbonitrile

C15H18N4 — CID 82206183

IUPAC5-tert-butyl-1-(1-phenylethyl)triazole-4-carbonitrile
SMILESCC(c1ccccc1)n1nnc(C#N)c1C(C)(C)C
InChIInChI=1S/C15H18N4/c1-11(12-8-6-5-7-9-12)19-14(15(2,3)4)13(10-16)17-18-19/h5-9,11H,1-4H3
InChIKeyYAHQAQPLQZPYMV-UHFFFAOYSA-N
MW254.34 g/mol
LogP3.06
Rot. Bonds2

About 5-tert-butyl-1-(1-phenylethyl)triazole-4-carbonitrile

5-tert-butyl-1-(1-phenylethyl)triazole-4-carbonitrile (PubChem CID 82206183) has the molecular formula C15H18N4 and a molecular weight of 254.34 g/mol. Its IUPAC name is 5-tert-butyl-1-(1-phenylethyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-tert-butyl-1-(1-phenylethyl)triazole-4-carbonitrile
PubChem CID82206183
Molecular FormulaC15H18N4
Molecular Weight254.34 g/mol
Exact Mass254.15
IUPAC Name5-tert-butyl-1-(1-phenylethyl)triazole-4-carbonitrile
SMILESCC(c1ccccc1)n1nnc(C#N)c1C(C)(C)C
InChIInChI=1S/C15H18N4/c1-11(12-8-6-5-7-9-12)19-14(15(2,3)4)13(10-16)17-18-19/h5-9,11H,1-4H3
InChIKeyYAHQAQPLQZPYMV-UHFFFAOYSA-N
XLogP3.06
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 53.06
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-(1-phenylethyl)triazole-4-carbonitrile?
The IUPAC name of 5-tert-butyl-1-(1-phenylethyl)triazole-4-carbonitrile (CID 82206183) is 5-tert-butyl-1-(1-phenylethyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-tert-butyl-1-(1-phenylethyl)triazole-4-carbonitrile?
The canonical SMILES for 5-tert-butyl-1-(1-phenylethyl)triazole-4-carbonitrile is CC(c1ccccc1)n1nnc(C#N)c1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-1-(1-phenylethyl)triazole-4-carbonitrile?
The InChIKey is YAHQAQPLQZPYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4/c1-11(12-8-6-5-7-9-12)19-14(15(2,3)4)13(10-16)17-18-19/h5-9,11H,1-4H3.
What are the key properties of 5-tert-butyl-1-(1-phenylethyl)triazole-4-carbonitrile?
5-tert-butyl-1-(1-phenylethyl)triazole-4-carbonitrile has a molecular weight of 254.34 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(1-phenylethyl)triazole-4-carbonitrile is sourced from PubChem (CID 82206183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).