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

C19H22N4O — CID 46226526

IUPAC3-[3-[(dimethylamino)methyl]-5-(2,4-dimethylphenyl)-1,2,4-triazol-1-yl]phenol
SMILESCc1ccc(-c2nc(CN(C)C)nn2-c2cccc(O)c2)c(C)c1
InChIInChI=1S/C19H22N4O/c1-13-8-9-17(14(2)10-13)19-20-18(12-22(3)4)21-23(19)15-6-5-7-16(24)11-15/h5-11,24H,12H2,1-4H3
InChIKeyQSSZOJFXUSHIGB-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.32
Rot. Bonds4

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

3-[3-[(dimethylamino)methyl]-5-(2,4-dimethylphenyl)-1,2,4-triazol-1-yl]phenol (PubChem CID 46226526) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-[3-[(dimethylamino)methyl]-5-(2,4-dimethylphenyl)-1,2,4-triazol-1-yl]phenol.

Molecular Properties

Compound Name3-[3-[(dimethylamino)methyl]-5-(2,4-dimethylphenyl)-1,2,4-triazol-1-yl]phenol
PubChem CID46226526
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name3-[3-[(dimethylamino)methyl]-5-(2,4-dimethylphenyl)-1,2,4-triazol-1-yl]phenol
SMILESCc1ccc(-c2nc(CN(C)C)nn2-c2cccc(O)c2)c(C)c1
InChIInChI=1S/C19H22N4O/c1-13-8-9-17(14(2)10-13)19-20-18(12-22(3)4)21-23(19)15-6-5-7-16(24)11-15/h5-11,24H,12H2,1-4H3
InChIKeyQSSZOJFXUSHIGB-UHFFFAOYSA-N
XLogP3.32
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.32
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
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
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
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-[3-[(dimethylamino)methyl]-5-(2,4-dimethylphenyl)-1,2,4-triazol-1-yl]phenol?
The IUPAC name of 3-[3-[(dimethylamino)methyl]-5-(2,4-dimethylphenyl)-1,2,4-triazol-1-yl]phenol (CID 46226526) is 3-[3-[(dimethylamino)methyl]-5-(2,4-dimethylphenyl)-1,2,4-triazol-1-yl]phenol.
What is the SMILES notation for 3-[3-[(dimethylamino)methyl]-5-(2,4-dimethylphenyl)-1,2,4-triazol-1-yl]phenol?
The canonical SMILES for 3-[3-[(dimethylamino)methyl]-5-(2,4-dimethylphenyl)-1,2,4-triazol-1-yl]phenol is Cc1ccc(-c2nc(CN(C)C)nn2-c2cccc(O)c2)c(C)c1.
What is the InChIKey of 3-[3-[(dimethylamino)methyl]-5-(2,4-dimethylphenyl)-1,2,4-triazol-1-yl]phenol?
The InChIKey is QSSZOJFXUSHIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O/c1-13-8-9-17(14(2)10-13)19-20-18(12-22(3)4)21-23(19)15-6-5-7-16(24)11-15/h5-11,24H,12H2,1-4H3.
What are the key properties of 3-[3-[(dimethylamino)methyl]-5-(2,4-dimethylphenyl)-1,2,4-triazol-1-yl]phenol?
3-[3-[(dimethylamino)methyl]-5-(2,4-dimethylphenyl)-1,2,4-triazol-1-yl]phenol has a molecular weight of 322.41 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(dimethylamino)methyl]-5-(2,4-dimethylphenyl)-1,2,4-triazol-1-yl]phenol is sourced from PubChem (CID 46226526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).