4-tert-butyl-1-(4-propan-2-ylphenyl)triazole

C15H21N3 — CID 168749776

IUPAC4-tert-butyl-1-(4-propan-2-ylphenyl)triazole
SMILESCC(C)c1ccc(-n2cc(C(C)(C)C)nn2)cc1
InChIInChI=1S/C15H21N3/c1-11(2)12-6-8-13(9-7-12)18-10-14(16-17-18)15(3,4)5/h6-11H,1-5H3
InChIKeyMVXDAUDXZSGPEQ-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.69
Rot. Bonds2

About 4-tert-butyl-1-(4-propan-2-ylphenyl)triazole

4-tert-butyl-1-(4-propan-2-ylphenyl)triazole (PubChem CID 168749776) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-tert-butyl-1-(4-propan-2-ylphenyl)triazole.

Molecular Properties

Compound Name4-tert-butyl-1-(4-propan-2-ylphenyl)triazole
PubChem CID168749776
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name4-tert-butyl-1-(4-propan-2-ylphenyl)triazole
SMILESCC(C)c1ccc(-n2cc(C(C)(C)C)nn2)cc1
InChIInChI=1S/C15H21N3/c1-11(2)12-6-8-13(9-7-12)18-10-14(16-17-18)15(3,4)5/h6-11H,1-5H3
InChIKeyMVXDAUDXZSGPEQ-UHFFFAOYSA-N
XLogP3.69
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.69
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-propan-2-ylphenyl)triazole?
The IUPAC name of 4-tert-butyl-1-(4-propan-2-ylphenyl)triazole (CID 168749776) is 4-tert-butyl-1-(4-propan-2-ylphenyl)triazole.
What is the SMILES notation for 4-tert-butyl-1-(4-propan-2-ylphenyl)triazole?
The canonical SMILES for 4-tert-butyl-1-(4-propan-2-ylphenyl)triazole is CC(C)c1ccc(-n2cc(C(C)(C)C)nn2)cc1.
What is the InChIKey of 4-tert-butyl-1-(4-propan-2-ylphenyl)triazole?
The InChIKey is MVXDAUDXZSGPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-11(2)12-6-8-13(9-7-12)18-10-14(16-17-18)15(3,4)5/h6-11H,1-5H3.
What are the key properties of 4-tert-butyl-1-(4-propan-2-ylphenyl)triazole?
4-tert-butyl-1-(4-propan-2-ylphenyl)triazole has a molecular weight of 243.35 g/mol, XLogP of 3.69, 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-propan-2-ylphenyl)triazole is sourced from PubChem (CID 168749776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).