[1-(3,4-dimethylphenyl)-5-(phenoxymethyl)triazol-4-yl]methanol

C18H19N3O2 — CID 94936961

IUPAC[1-(3,4-dimethylphenyl)-5-(phenoxymethyl)triazol-4-yl]methanol
SMILESCc1ccc(-n2nnc(CO)c2COc2ccccc2)cc1C
InChIInChI=1S/C18H19N3O2/c1-13-8-9-15(10-14(13)2)21-18(17(11-22)19-20-21)12-23-16-6-4-3-5-7-16/h3-10,22H,11-12H2,1-2H3
InChIKeyQLJGIXPELUMTIR-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.96
Rot. Bonds5

About [1-(3,4-dimethylphenyl)-5-(phenoxymethyl)triazol-4-yl]methanol

[1-(3,4-dimethylphenyl)-5-(phenoxymethyl)triazol-4-yl]methanol (PubChem CID 94936961) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is [1-(3,4-dimethylphenyl)-5-(phenoxymethyl)triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-(3,4-dimethylphenyl)-5-(phenoxymethyl)triazol-4-yl]methanol
PubChem CID94936961
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name[1-(3,4-dimethylphenyl)-5-(phenoxymethyl)triazol-4-yl]methanol
SMILESCc1ccc(-n2nnc(CO)c2COc2ccccc2)cc1C
InChIInChI=1S/C18H19N3O2/c1-13-8-9-15(10-14(13)2)21-18(17(11-22)19-20-21)12-23-16-6-4-3-5-7-16/h3-10,22H,11-12H2,1-2H3
InChIKeyQLJGIXPELUMTIR-UHFFFAOYSA-N
XLogP2.96
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-methoxyphenyl)-5-(phenoxymethyl)triazol-4-yl]methanol
CID 94937701
[1-(2-methylphenyl)-5-(phenoxymethyl)triazol-4-yl]methanol
CID 82198228
[1-(3-fluorophenyl)-5-(phenoxymethyl)triazol-4-yl]methanol
CID 82197074
[1-(3-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]methanol
CID 56686728
[1-(2,5-dimethylphenyl)-5-(methoxymethyl)triazol-4-yl]methanol
CID 82195856
4-[5-benzyl-4-(hydroxymethyl)triazol-1-yl]phenol
CID 82194898
[5-(methoxymethyl)-1-(3-nitrophenyl)triazol-4-yl]methanol
CID 82200083
[1-(3-bromo-4-methylphenyl)-5-methyltriazol-4-yl]methanol
CID 82199878
[1-(4-bromo-3-methylphenyl)-5-methyltriazol-4-yl]methanol
CID 112707778
2-[4-(hydroxymethyl)-5-[(4-methylphenoxy)methyl]triazol-1-yl]ethanol
CID 82210031
[1-[4-(2-methylpropoxy)phenyl]-5-propyltriazol-4-yl]methanol
CID 82199899
[5-benzyl-1-(5-chloro-2-methylphenyl)triazol-4-yl]methanol
CID 94937113

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethylphenyl)-5-(phenoxymethyl)triazol-4-yl]methanol?
The IUPAC name of [1-(3,4-dimethylphenyl)-5-(phenoxymethyl)triazol-4-yl]methanol (CID 94936961) is [1-(3,4-dimethylphenyl)-5-(phenoxymethyl)triazol-4-yl]methanol.
What is the SMILES notation for [1-(3,4-dimethylphenyl)-5-(phenoxymethyl)triazol-4-yl]methanol?
The canonical SMILES for [1-(3,4-dimethylphenyl)-5-(phenoxymethyl)triazol-4-yl]methanol is Cc1ccc(-n2nnc(CO)c2COc2ccccc2)cc1C.
What is the InChIKey of [1-(3,4-dimethylphenyl)-5-(phenoxymethyl)triazol-4-yl]methanol?
The InChIKey is QLJGIXPELUMTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-13-8-9-15(10-14(13)2)21-18(17(11-22)19-20-21)12-23-16-6-4-3-5-7-16/h3-10,22H,11-12H2,1-2H3.
What are the key properties of [1-(3,4-dimethylphenyl)-5-(phenoxymethyl)triazol-4-yl]methanol?
[1-(3,4-dimethylphenyl)-5-(phenoxymethyl)triazol-4-yl]methanol has a molecular weight of 309.37 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethylphenyl)-5-(phenoxymethyl)triazol-4-yl]methanol is sourced from PubChem (CID 94936961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).