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

C22H28N4O — CID 11717551

IUPAC3-[3-(4-tert-butylphenyl)-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-4-yl]phenol
SMILESCN(C)CCc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1cccc(O)c1
InChIInChI=1S/C22H28N4O/c1-22(2,3)17-11-9-16(10-12-17)21-24-23-20(13-14-25(4)5)26(21)18-7-6-8-19(27)15-18/h6-12,15,27H,13-14H2,1-5H3
InChIKeyGXCHDJZRSKYWDS-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.04
Rot. Bonds5

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

3-[3-(4-tert-butylphenyl)-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-4-yl]phenol (PubChem CID 11717551) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 3-[3-(4-tert-butylphenyl)-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-4-yl]phenol.

Molecular Properties

Compound Name3-[3-(4-tert-butylphenyl)-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-4-yl]phenol
PubChem CID11717551
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name3-[3-(4-tert-butylphenyl)-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-4-yl]phenol
SMILESCN(C)CCc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1cccc(O)c1
InChIInChI=1S/C22H28N4O/c1-22(2,3)17-11-9-16(10-12-17)21-24-23-20(13-14-25(4)5)26(21)18-7-6-8-19(27)15-18/h6-12,15,27H,13-14H2,1-5H3
InChIKeyGXCHDJZRSKYWDS-UHFFFAOYSA-N
XLogP4.04
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.04
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-[2-(dimethylamino)ethyl]-1,2,4-triazol-4-yl]phenol?
The IUPAC name of 3-[3-(4-tert-butylphenyl)-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-4-yl]phenol (CID 11717551) is 3-[3-(4-tert-butylphenyl)-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-4-yl]phenol.
What is the SMILES notation for 3-[3-(4-tert-butylphenyl)-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-4-yl]phenol?
The canonical SMILES for 3-[3-(4-tert-butylphenyl)-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-4-yl]phenol is CN(C)CCc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1cccc(O)c1.
What is the InChIKey of 3-[3-(4-tert-butylphenyl)-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-4-yl]phenol?
The InChIKey is GXCHDJZRSKYWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-22(2,3)17-11-9-16(10-12-17)21-24-23-20(13-14-25(4)5)26(21)18-7-6-8-19(27)15-18/h6-12,15,27H,13-14H2,1-5H3.
What are the key properties of 3-[3-(4-tert-butylphenyl)-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-4-yl]phenol?
3-[3-(4-tert-butylphenyl)-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-4-yl]phenol has a molecular weight of 364.49 g/mol, XLogP of 4.04, 5 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-[2-(dimethylamino)ethyl]-1,2,4-triazol-4-yl]phenol is sourced from PubChem (CID 11717551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).