3-[3-(4-tert-butylphenyl)-5-(dimethylamino)-1,2,4-triazol-4-yl]phenol

C20H24N4O — CID 10308746

IUPAC3-[3-(4-tert-butylphenyl)-5-(dimethylamino)-1,2,4-triazol-4-yl]phenol
SMILESCN(C)c1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1cccc(O)c1
InChIInChI=1S/C20H24N4O/c1-20(2,3)15-11-9-14(10-12-15)18-21-22-19(23(4)5)24(18)16-7-6-8-17(25)13-16/h6-13,25H,1-5H3
InChIKeyXXDJNJPGLULDCJ-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.00
Rot. Bonds3

About 3-[3-(4-tert-butylphenyl)-5-(dimethylamino)-1,2,4-triazol-4-yl]phenol

3-[3-(4-tert-butylphenyl)-5-(dimethylamino)-1,2,4-triazol-4-yl]phenol (PubChem CID 10308746) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-[3-(4-tert-butylphenyl)-5-(dimethylamino)-1,2,4-triazol-4-yl]phenol.

Molecular Properties

Compound Name3-[3-(4-tert-butylphenyl)-5-(dimethylamino)-1,2,4-triazol-4-yl]phenol
PubChem CID10308746
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name3-[3-(4-tert-butylphenyl)-5-(dimethylamino)-1,2,4-triazol-4-yl]phenol
SMILESCN(C)c1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1cccc(O)c1
InChIInChI=1S/C20H24N4O/c1-20(2,3)15-11-9-14(10-12-15)18-21-22-19(23(4)5)24(18)16-7-6-8-17(25)13-16/h6-13,25H,1-5H3
InChIKeyXXDJNJPGLULDCJ-UHFFFAOYSA-N
XLogP4.00
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-tert-butylphenyl)-5-(dimethylamino)-1,2,4-triazol-4-yl]phenol?
The IUPAC name of 3-[3-(4-tert-butylphenyl)-5-(dimethylamino)-1,2,4-triazol-4-yl]phenol (CID 10308746) is 3-[3-(4-tert-butylphenyl)-5-(dimethylamino)-1,2,4-triazol-4-yl]phenol.
What is the SMILES notation for 3-[3-(4-tert-butylphenyl)-5-(dimethylamino)-1,2,4-triazol-4-yl]phenol?
The canonical SMILES for 3-[3-(4-tert-butylphenyl)-5-(dimethylamino)-1,2,4-triazol-4-yl]phenol is CN(C)c1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1cccc(O)c1.
What is the InChIKey of 3-[3-(4-tert-butylphenyl)-5-(dimethylamino)-1,2,4-triazol-4-yl]phenol?
The InChIKey is XXDJNJPGLULDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c1-20(2,3)15-11-9-14(10-12-15)18-21-22-19(23(4)5)24(18)16-7-6-8-17(25)13-16/h6-13,25H,1-5H3.
What are the key properties of 3-[3-(4-tert-butylphenyl)-5-(dimethylamino)-1,2,4-triazol-4-yl]phenol?
3-[3-(4-tert-butylphenyl)-5-(dimethylamino)-1,2,4-triazol-4-yl]phenol has a molecular weight of 336.44 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-tert-butylphenyl)-5-(dimethylamino)-1,2,4-triazol-4-yl]phenol is sourced from PubChem (CID 10308746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).