4-tert-butyl-1-(4-phenylphenyl)triazole

C18H19N3 — CID 168776438

IUPAC4-tert-butyl-1-(4-phenylphenyl)triazole
SMILESCC(C)(C)c1cn(-c2ccc(-c3ccccc3)cc2)nn1
InChIInChI=1S/C18H19N3/c1-18(2,3)17-13-21(20-19-17)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-13H,1-3H3
InChIKeyKYEZGKYWLXHVLQ-UHFFFAOYSA-N
MW277.37 g/mol
LogP4.23
Rot. Bonds2

About 4-tert-butyl-1-(4-phenylphenyl)triazole

4-tert-butyl-1-(4-phenylphenyl)triazole (PubChem CID 168776438) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is 4-tert-butyl-1-(4-phenylphenyl)triazole.

Molecular Properties

Compound Name4-tert-butyl-1-(4-phenylphenyl)triazole
PubChem CID168776438
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name4-tert-butyl-1-(4-phenylphenyl)triazole
SMILESCC(C)(C)c1cn(-c2ccc(-c3ccccc3)cc2)nn1
InChIInChI=1S/C18H19N3/c1-18(2,3)17-13-21(20-19-17)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-13H,1-3H3
InChIKeyKYEZGKYWLXHVLQ-UHFFFAOYSA-N
XLogP4.23
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(4-phenylphenyl)triazole?
The IUPAC name of 4-tert-butyl-1-(4-phenylphenyl)triazole (CID 168776438) is 4-tert-butyl-1-(4-phenylphenyl)triazole.
What is the SMILES notation for 4-tert-butyl-1-(4-phenylphenyl)triazole?
The canonical SMILES for 4-tert-butyl-1-(4-phenylphenyl)triazole is CC(C)(C)c1cn(-c2ccc(-c3ccccc3)cc2)nn1.
What is the InChIKey of 4-tert-butyl-1-(4-phenylphenyl)triazole?
The InChIKey is KYEZGKYWLXHVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3/c1-18(2,3)17-13-21(20-19-17)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-13H,1-3H3.
What are the key properties of 4-tert-butyl-1-(4-phenylphenyl)triazole?
4-tert-butyl-1-(4-phenylphenyl)triazole has a molecular weight of 277.37 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(4-phenylphenyl)triazole is sourced from PubChem (CID 168776438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).