4-[1-(3-propan-2-ylphenyl)triazol-4-yl]phenol

C17H17N3O — CID 156521663

IUPAC4-[1-(3-propan-2-ylphenyl)triazol-4-yl]phenol
SMILESCC(C)c1cccc(-n2cc(-c3ccc(O)cc3)nn2)c1
InChIInChI=1S/C17H17N3O/c1-12(2)14-4-3-5-15(10-14)20-11-17(18-19-20)13-6-8-16(21)9-7-13/h3-12,21H,1-2H3
InChIKeyVPWHCJXYGXASMS-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.76
Rot. Bonds3

About 4-[1-(3-propan-2-ylphenyl)triazol-4-yl]phenol

4-[1-(3-propan-2-ylphenyl)triazol-4-yl]phenol (PubChem CID 156521663) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[1-(3-propan-2-ylphenyl)triazol-4-yl]phenol.

Molecular Properties

Compound Name4-[1-(3-propan-2-ylphenyl)triazol-4-yl]phenol
PubChem CID156521663
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name4-[1-(3-propan-2-ylphenyl)triazol-4-yl]phenol
SMILESCC(C)c1cccc(-n2cc(-c3ccc(O)cc3)nn2)c1
InChIInChI=1S/C17H17N3O/c1-12(2)14-4-3-5-15(10-14)20-11-17(18-19-20)13-6-8-16(21)9-7-13/h3-12,21H,1-2H3
InChIKeyVPWHCJXYGXASMS-UHFFFAOYSA-N
XLogP3.76
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-propan-2-ylphenyl)triazol-4-yl]phenol?
The IUPAC name of 4-[1-(3-propan-2-ylphenyl)triazol-4-yl]phenol (CID 156521663) is 4-[1-(3-propan-2-ylphenyl)triazol-4-yl]phenol.
What is the SMILES notation for 4-[1-(3-propan-2-ylphenyl)triazol-4-yl]phenol?
The canonical SMILES for 4-[1-(3-propan-2-ylphenyl)triazol-4-yl]phenol is CC(C)c1cccc(-n2cc(-c3ccc(O)cc3)nn2)c1.
What is the InChIKey of 4-[1-(3-propan-2-ylphenyl)triazol-4-yl]phenol?
The InChIKey is VPWHCJXYGXASMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-12(2)14-4-3-5-15(10-14)20-11-17(18-19-20)13-6-8-16(21)9-7-13/h3-12,21H,1-2H3.
What are the key properties of 4-[1-(3-propan-2-ylphenyl)triazol-4-yl]phenol?
4-[1-(3-propan-2-ylphenyl)triazol-4-yl]phenol has a molecular weight of 279.34 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-propan-2-ylphenyl)triazol-4-yl]phenol is sourced from PubChem (CID 156521663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).