3-[4-[4-methoxy-3-(methoxymethyl)phenyl]triazol-1-yl]propane-1,2-diol

C14H19N3O4 — CID 72881713

IUPAC3-[4-[4-methoxy-3-(methoxymethyl)phenyl]triazol-1-yl]propane-1,2-diol
SMILESCOCc1cc(-c2cn(CC(O)CO)nn2)ccc1OC
InChIInChI=1S/C14H19N3O4/c1-20-9-11-5-10(3-4-14(11)21-2)13-7-17(16-15-13)6-12(19)8-18/h3-5,7,12,18-19H,6,8-9H2,1-2H3
InChIKeyXFDCJRYKLMLBEL-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.45
Rot. Bonds7

About 3-[4-[4-methoxy-3-(methoxymethyl)phenyl]triazol-1-yl]propane-1,2-diol

3-[4-[4-methoxy-3-(methoxymethyl)phenyl]triazol-1-yl]propane-1,2-diol (PubChem CID 72881713) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-[4-[4-methoxy-3-(methoxymethyl)phenyl]triazol-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[4-methoxy-3-(methoxymethyl)phenyl]triazol-1-yl]propane-1,2-diol
PubChem CID72881713
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name3-[4-[4-methoxy-3-(methoxymethyl)phenyl]triazol-1-yl]propane-1,2-diol
SMILESCOCc1cc(-c2cn(CC(O)CO)nn2)ccc1OC
InChIInChI=1S/C14H19N3O4/c1-20-9-11-5-10(3-4-14(11)21-2)13-7-17(16-15-13)6-12(19)8-18/h3-5,7,12,18-19H,6,8-9H2,1-2H3
InChIKeyXFDCJRYKLMLBEL-UHFFFAOYSA-N
XLogP0.45
TPSA89.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[4-(3,4-dimethoxyphenyl)triazol-1-yl]-2-hydroxypropanoate
CID 165488718
3-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)triazol-1-yl]propane-1,2-diol
CID 72930517
2-[4-(4-methylphenyl)triazol-1-yl]ethane-1,1-diol
CID 134693308
5-[4-(4-methoxyphenyl)triazol-1-yl]pentan-1-ol
CID 118336678
(2S)-1-amino-3-[4-(4-ethoxyphenyl)triazol-1-yl]propan-2-ol
CID 156767774
1-[(2R)-2-[2-methoxy-4-(4-methylphenyl)phenoxy]propyl]-4-[4-(trifluoromethyl)phenyl]triazole
CID 155536538
5-[4-methoxy-3-(methoxymethyl)phenyl]-1H-pyrazol-3-amine
CID 117338097
1-(4-phenyltriazol-1-yl)-3-propan-2-yloxypropan-2-ol
CID 139241140
(2S)-3-[4-[3-[[4-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-5-methylphenyl]triazol-1-yl]propane-1,2-diol
CID 118324587
(2R)-1-[4-(4-propan-2-ylphenyl)triazol-1-yl]propan-2-ol
CID 137411369
(1S)-2-[4-[4-(aminooxymethyl)phenyl]triazol-1-yl]-1-(3-methoxyphenyl)ethanol
CID 134927347
2-[4-(3,4-dimethoxyphenyl)triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 167845747

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-methoxy-3-(methoxymethyl)phenyl]triazol-1-yl]propane-1,2-diol?
The IUPAC name of 3-[4-[4-methoxy-3-(methoxymethyl)phenyl]triazol-1-yl]propane-1,2-diol (CID 72881713) is 3-[4-[4-methoxy-3-(methoxymethyl)phenyl]triazol-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[4-[4-methoxy-3-(methoxymethyl)phenyl]triazol-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[4-[4-methoxy-3-(methoxymethyl)phenyl]triazol-1-yl]propane-1,2-diol is COCc1cc(-c2cn(CC(O)CO)nn2)ccc1OC.
What is the InChIKey of 3-[4-[4-methoxy-3-(methoxymethyl)phenyl]triazol-1-yl]propane-1,2-diol?
The InChIKey is XFDCJRYKLMLBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-20-9-11-5-10(3-4-14(11)21-2)13-7-17(16-15-13)6-12(19)8-18/h3-5,7,12,18-19H,6,8-9H2,1-2H3.
What are the key properties of 3-[4-[4-methoxy-3-(methoxymethyl)phenyl]triazol-1-yl]propane-1,2-diol?
3-[4-[4-methoxy-3-(methoxymethyl)phenyl]triazol-1-yl]propane-1,2-diol has a molecular weight of 293.32 g/mol, XLogP of 0.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-methoxy-3-(methoxymethyl)phenyl]triazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 72881713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).