3-[3-(3-tert-butylphenyl)-1,2,4-triazol-4-yl]phenol

C18H19N3O — CID 10214859

IUPAC3-[3-(3-tert-butylphenyl)-1,2,4-triazol-4-yl]phenol
SMILESCC(C)(C)c1cccc(-c2nncn2-c2cccc(O)c2)c1
InChIInChI=1S/C18H19N3O/c1-18(2,3)14-7-4-6-13(10-14)17-20-19-12-21(17)15-8-5-9-16(22)11-15/h4-12,22H,1-3H3
InChIKeyADWNAWYRPYHKKB-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.94
Rot. Bonds2

About 3-[3-(3-tert-butylphenyl)-1,2,4-triazol-4-yl]phenol

3-[3-(3-tert-butylphenyl)-1,2,4-triazol-4-yl]phenol (PubChem CID 10214859) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-[3-(3-tert-butylphenyl)-1,2,4-triazol-4-yl]phenol.

Molecular Properties

Compound Name3-[3-(3-tert-butylphenyl)-1,2,4-triazol-4-yl]phenol
PubChem CID10214859
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name3-[3-(3-tert-butylphenyl)-1,2,4-triazol-4-yl]phenol
SMILESCC(C)(C)c1cccc(-c2nncn2-c2cccc(O)c2)c1
InChIInChI=1S/C18H19N3O/c1-18(2,3)14-7-4-6-13(10-14)17-20-19-12-21(17)15-8-5-9-16(22)11-15/h4-12,22H,1-3H3
InChIKeyADWNAWYRPYHKKB-UHFFFAOYSA-N
XLogP3.94
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3-Biphenyl)-(1,2,4-triazol-4-yl)]-3-phenol
CID 11580459
3-[3-(4-Tert-butylphenyl)-5-(dimethylamino)-1,2,4-triazol-4-yl]phenol
CID 10308746
3-(5-(4-tert-butylphenyl)-3-((dimethylamino)methyl)-1H-1,2,4-triazol-1-yl)phenol
CID 11957735
3-(5-(3-tert-Butylphenyl)-3-((dimethylamino)methyl)-1H-1,2,4-triazol-1-yl)phenol
CID 46226512
1-[3-(4-Biphenyl)-(1,2,4-triazol-4-yl)]-3-phenol
CID 11645313
3-[3-(Dimethylamino)-5-(3-phenylphenyl)-1,2,4-triazol-4-yl]phenol
CID 11537712
3-(3-(4-tert-butylphenyl)-5-((dimethylamino)methyl)-4H-1,2,4-triazol-4-yl)phenol
CID 11544824
3-[3-(Dimethylamino)-5-naphthalen-2-yl-1,2,4-triazol-4-yl]phenol
CID 11558993
3-[3-(Dimethylamino)-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenol
CID 11602862
3-[3-(4-Tert-butylphenyl)-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-4-yl]phenol
CID 11717551
3-(3-((Dimethylamino)methyl)-5-(2,4-dimethylphenyl)-1H-1,2,4-triazol-1-yl)phenol
CID 46226526
3-[3-Ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2-methylphenol
CID 71762742

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-tert-butylphenyl)-1,2,4-triazol-4-yl]phenol?
The IUPAC name of 3-[3-(3-tert-butylphenyl)-1,2,4-triazol-4-yl]phenol (CID 10214859) is 3-[3-(3-tert-butylphenyl)-1,2,4-triazol-4-yl]phenol.
What is the SMILES notation for 3-[3-(3-tert-butylphenyl)-1,2,4-triazol-4-yl]phenol?
The canonical SMILES for 3-[3-(3-tert-butylphenyl)-1,2,4-triazol-4-yl]phenol is CC(C)(C)c1cccc(-c2nncn2-c2cccc(O)c2)c1.
What is the InChIKey of 3-[3-(3-tert-butylphenyl)-1,2,4-triazol-4-yl]phenol?
The InChIKey is ADWNAWYRPYHKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O/c1-18(2,3)14-7-4-6-13(10-14)17-20-19-12-21(17)15-8-5-9-16(22)11-15/h4-12,22H,1-3H3.
What are the key properties of 3-[3-(3-tert-butylphenyl)-1,2,4-triazol-4-yl]phenol?
3-[3-(3-tert-butylphenyl)-1,2,4-triazol-4-yl]phenol has a molecular weight of 293.37 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-tert-butylphenyl)-1,2,4-triazol-4-yl]phenol is sourced from PubChem (CID 10214859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).