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

C21H26N4O — CID 11957735

IUPAC3-[5-(4-tert-butylphenyl)-3-[(dimethylamino)methyl]-1,2,4-triazol-1-yl]phenol
SMILESCN(C)Cc1nc(-c2ccc(C(C)(C)C)cc2)n(-c2cccc(O)c2)n1
InChIInChI=1S/C21H26N4O/c1-21(2,3)16-11-9-15(10-12-16)20-22-19(14-24(4)5)23-25(20)17-7-6-8-18(26)13-17/h6-13,26H,14H2,1-5H3
InChIKeyILPANLYEJQKXKY-UHFFFAOYSA-N
MW350.47 g/mol
LogP4.00
Rot. Bonds4

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

3-[5-(4-tert-butylphenyl)-3-[(dimethylamino)methyl]-1,2,4-triazol-1-yl]phenol (PubChem CID 11957735) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 3-[5-(4-tert-butylphenyl)-3-[(dimethylamino)methyl]-1,2,4-triazol-1-yl]phenol.

Molecular Properties

Compound Name3-[5-(4-tert-butylphenyl)-3-[(dimethylamino)methyl]-1,2,4-triazol-1-yl]phenol
PubChem CID11957735
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name3-[5-(4-tert-butylphenyl)-3-[(dimethylamino)methyl]-1,2,4-triazol-1-yl]phenol
SMILESCN(C)Cc1nc(-c2ccc(C(C)(C)C)cc2)n(-c2cccc(O)c2)n1
InChIInChI=1S/C21H26N4O/c1-21(2,3)16-11-9-15(10-12-16)20-22-19(14-24(4)5)23-25(20)17-7-6-8-18(26)13-17/h6-13,26H,14H2,1-5H3
InChIKeyILPANLYEJQKXKY-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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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-tert-butylphenyl)-3-[(dimethylamino)methyl]-1,2,4-triazol-1-yl]phenol?
The IUPAC name of 3-[5-(4-tert-butylphenyl)-3-[(dimethylamino)methyl]-1,2,4-triazol-1-yl]phenol (CID 11957735) is 3-[5-(4-tert-butylphenyl)-3-[(dimethylamino)methyl]-1,2,4-triazol-1-yl]phenol.
What is the SMILES notation for 3-[5-(4-tert-butylphenyl)-3-[(dimethylamino)methyl]-1,2,4-triazol-1-yl]phenol?
The canonical SMILES for 3-[5-(4-tert-butylphenyl)-3-[(dimethylamino)methyl]-1,2,4-triazol-1-yl]phenol is CN(C)Cc1nc(-c2ccc(C(C)(C)C)cc2)n(-c2cccc(O)c2)n1.
What is the InChIKey of 3-[5-(4-tert-butylphenyl)-3-[(dimethylamino)methyl]-1,2,4-triazol-1-yl]phenol?
The InChIKey is ILPANLYEJQKXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-21(2,3)16-11-9-15(10-12-16)20-22-19(14-24(4)5)23-25(20)17-7-6-8-18(26)13-17/h6-13,26H,14H2,1-5H3.
What are the key properties of 3-[5-(4-tert-butylphenyl)-3-[(dimethylamino)methyl]-1,2,4-triazol-1-yl]phenol?
3-[5-(4-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-(4-tert-butylphenyl)-3-[(dimethylamino)methyl]-1,2,4-triazol-1-yl]phenol is sourced from PubChem (CID 11957735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).