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

C21H26N4O — CID 46226512

IUPAC3-[5-(3-tert-butylphenyl)-3-[(dimethylamino)methyl]-1,2,4-triazol-1-yl]phenol
SMILESCN(C)Cc1nc(-c2cccc(C(C)(C)C)c2)n(-c2cccc(O)c2)n1
InChIInChI=1S/C21H26N4O/c1-21(2,3)16-9-6-8-15(12-16)20-22-19(14-24(4)5)23-25(20)17-10-7-11-18(26)13-17/h6-13,26H,14H2,1-5H3
InChIKeyKCSVGZNJLCJIMI-UHFFFAOYSA-N
MW350.47 g/mol
LogP4.00
Rot. Bonds4

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

3-[5-(3-tert-butylphenyl)-3-[(dimethylamino)methyl]-1,2,4-triazol-1-yl]phenol (PubChem CID 46226512) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 3-[5-(3-tert-butylphenyl)-3-[(dimethylamino)methyl]-1,2,4-triazol-1-yl]phenol.

Molecular Properties

Compound Name3-[5-(3-tert-butylphenyl)-3-[(dimethylamino)methyl]-1,2,4-triazol-1-yl]phenol
PubChem CID46226512
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name3-[5-(3-tert-butylphenyl)-3-[(dimethylamino)methyl]-1,2,4-triazol-1-yl]phenol
SMILESCN(C)Cc1nc(-c2cccc(C(C)(C)C)c2)n(-c2cccc(O)c2)n1
InChIInChI=1S/C21H26N4O/c1-21(2,3)16-9-6-8-15(12-16)20-22-19(14-24(4)5)23-25(20)17-10-7-11-18(26)13-17/h6-13,26H,14H2,1-5H3
InChIKeyKCSVGZNJLCJIMI-UHFFFAOYSA-N
XLogP4.00
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(3-Biphenyl)-(1,2,4-triazol-4-yl)]-3-phenol
CID 11580459
2-(3-methyl-1-phenyl-1H-1,2,4-triazol-5-yl)phenol
CID 2305193
1-{3-[3-(Tert-butyl) phenyl]-(1,2,4-triazol-4-yl)}-3-phenol
CID 10214859
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-(2-(3-tert-Butylphenyl)-5-((dimethylamino)methyl)-2H-1,2,4-triazol-3-yl)phenol
CID 24802609
3-(2-(4-tert-Butylphenyl)-5-((dimethylamino)methyl)-2H-1,2,4-triazol-3-yl)phenol
CID 25000426
1-[3-(4-Biphenyl)-(1,2,4-triazol-4-yl)]-3-phenol
CID 11645313
2-(3-ethyl-1-phenyl-1H-1,2,4-triazol-5-yl)phenol
CID 895860
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

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-tert-butylphenyl)-3-[(dimethylamino)methyl]-1,2,4-triazol-1-yl]phenol?
The IUPAC name of 3-[5-(3-tert-butylphenyl)-3-[(dimethylamino)methyl]-1,2,4-triazol-1-yl]phenol (CID 46226512) is 3-[5-(3-tert-butylphenyl)-3-[(dimethylamino)methyl]-1,2,4-triazol-1-yl]phenol.
What is the SMILES notation for 3-[5-(3-tert-butylphenyl)-3-[(dimethylamino)methyl]-1,2,4-triazol-1-yl]phenol?
The canonical SMILES for 3-[5-(3-tert-butylphenyl)-3-[(dimethylamino)methyl]-1,2,4-triazol-1-yl]phenol is CN(C)Cc1nc(-c2cccc(C(C)(C)C)c2)n(-c2cccc(O)c2)n1.
What is the InChIKey of 3-[5-(3-tert-butylphenyl)-3-[(dimethylamino)methyl]-1,2,4-triazol-1-yl]phenol?
The InChIKey is KCSVGZNJLCJIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-21(2,3)16-9-6-8-15(12-16)20-22-19(14-24(4)5)23-25(20)17-10-7-11-18(26)13-17/h6-13,26H,14H2,1-5H3.
What are the key properties of 3-[5-(3-tert-butylphenyl)-3-[(dimethylamino)methyl]-1,2,4-triazol-1-yl]phenol?
3-[5-(3-tert-butylphenyl)-3-[(dimethylamino)methyl]-1,2,4-triazol-1-yl]phenol has a molecular weight of 350.47 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-tert-butylphenyl)-3-[(dimethylamino)methyl]-1,2,4-triazol-1-yl]phenol is sourced from PubChem (CID 46226512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).