1-[1-[(2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanol

C13H17N3O3 — CID 81444017

IUPAC1-[1-[(2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanol
SMILESCOc1ccc(OC)c(Cn2cc(C(C)O)nn2)c1
InChIInChI=1S/C13H17N3O3/c1-9(17)12-8-16(15-14-12)7-10-6-11(18-2)4-5-13(10)19-3/h4-6,8-9,17H,7H2,1-3H3
InChIKeyWKGJUVPGIXPIHZ-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.40
Rot. Bonds5

About 1-[1-[(2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanol

1-[1-[(2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanol (PubChem CID 81444017) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-[1-[(2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanol.

Molecular Properties

Compound Name1-[1-[(2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanol
PubChem CID81444017
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name1-[1-[(2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanol
SMILESCOc1ccc(OC)c(Cn2cc(C(C)O)nn2)c1
InChIInChI=1S/C13H17N3O3/c1-9(17)12-8-16(15-14-12)7-10-6-11(18-2)4-5-13(10)19-3/h4-6,8-9,17H,7H2,1-3H3
InChIKeyWKGJUVPGIXPIHZ-UHFFFAOYSA-N
XLogP1.40
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1-chloroethyl)-1-[(2,5-dimethoxyphenyl)methyl]triazole
CID 81449512
1-[1-[(2,5-dimethoxyphenyl)methyl]triazol-4-yl]butan-1-amine
CID 106228693
4-(1-bromoethyl)-1-[(5-bromo-2-methoxyphenyl)methyl]triazole
CID 81449354
1-[1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-yl]ethanol
CID 114858230
(1S)-1-(1-benzyltriazol-4-yl)ethanol
CID 75176225
1-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine
CID 114419456
(1R)-1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethanol
CID 67547455
N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 66191814
2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(4-methoxyphenyl)acetamide
CID 80742697
1-[1-[(2-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]propan-1-amine
CID 106227853
1-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanol
CID 81444296
N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66191907

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanol?
The IUPAC name of 1-[1-[(2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanol (CID 81444017) is 1-[1-[(2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanol.
What is the SMILES notation for 1-[1-[(2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanol?
The canonical SMILES for 1-[1-[(2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanol is COc1ccc(OC)c(Cn2cc(C(C)O)nn2)c1.
What is the InChIKey of 1-[1-[(2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanol?
The InChIKey is WKGJUVPGIXPIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-9(17)12-8-16(15-14-12)7-10-6-11(18-2)4-5-13(10)19-3/h4-6,8-9,17H,7H2,1-3H3.
What are the key properties of 1-[1-[(2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanol?
1-[1-[(2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanol has a molecular weight of 263.30 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanol is sourced from PubChem (CID 81444017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).