2-[[4-[[4-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]methyl]oxan-4-ol

C17H23N3O4 — CID 144539082

IUPAC2-[[4-[[4-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]methyl]oxan-4-ol
SMILESCC(O)c1ccc(OCc2cn(CC3CC(O)CCO3)nn2)cc1
InChIInChI=1S/C17H23N3O4/c1-12(21)13-2-4-16(5-3-13)24-11-14-9-20(19-18-14)10-17-8-15(22)6-7-23-17/h2-5,9,12,15,17,21-22H,6-8,10-11H2,1H3
InChIKeyBOWSIYHKEPFCOY-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.45
Rot. Bonds6

About 2-[[4-[[4-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]methyl]oxan-4-ol

2-[[4-[[4-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]methyl]oxan-4-ol (PubChem CID 144539082) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-[[4-[[4-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]methyl]oxan-4-ol.

Molecular Properties

Compound Name2-[[4-[[4-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]methyl]oxan-4-ol
PubChem CID144539082
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name2-[[4-[[4-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]methyl]oxan-4-ol
SMILESCC(O)c1ccc(OCc2cn(CC3CC(O)CCO3)nn2)cc1
InChIInChI=1S/C17H23N3O4/c1-12(21)13-2-4-16(5-3-13)24-11-14-9-20(19-18-14)10-17-8-15(22)6-7-23-17/h2-5,9,12,15,17,21-22H,6-8,10-11H2,1H3
InChIKeyBOWSIYHKEPFCOY-UHFFFAOYSA-N
XLogP1.45
TPSA89.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4-methoxyphenoxy)methyl]-1-(oxolan-2-ylmethyl)triazole
CID 56935415
(3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[[4-[[4-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 71275770
(1S)-1-[4-(oxolan-2-ylmethoxy)phenyl]ethanol
CID 63364123
1-[4-[[1-(3-methyltriazol-4-yl)triazol-4-yl]methoxy]phenyl]ethanol
CID 167988781
2-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 110210647
(1S)-1-[4-[(4-methoxy-6-methyl-2-pyridinyl)methoxy]phenyl]ethanol
CID 82892794
N-[[1-(oxan-2-ylmethyl)triazol-4-yl]methyl]ethanamine
CID 66194671
2-methyl-1-[1-(oxan-2-ylmethyl)triazol-4-yl]propan-1-amine
CID 114202257
(1S)-1-[4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]ethanol
CID 63364095
(3R,4S,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11941886
3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]phenyl]butanoic acid
CID 70842834
[1-[[(2S)-oxolan-2-yl]methyl]triazol-4-yl]methanamine
CID 94339475

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]methyl]oxan-4-ol?
The IUPAC name of 2-[[4-[[4-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]methyl]oxan-4-ol (CID 144539082) is 2-[[4-[[4-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]methyl]oxan-4-ol.
What is the SMILES notation for 2-[[4-[[4-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]methyl]oxan-4-ol?
The canonical SMILES for 2-[[4-[[4-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]methyl]oxan-4-ol is CC(O)c1ccc(OCc2cn(CC3CC(O)CCO3)nn2)cc1.
What is the InChIKey of 2-[[4-[[4-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]methyl]oxan-4-ol?
The InChIKey is BOWSIYHKEPFCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-12(21)13-2-4-16(5-3-13)24-11-14-9-20(19-18-14)10-17-8-15(22)6-7-23-17/h2-5,9,12,15,17,21-22H,6-8,10-11H2,1H3.
What are the key properties of 2-[[4-[[4-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]methyl]oxan-4-ol?
2-[[4-[[4-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]methyl]oxan-4-ol has a molecular weight of 333.39 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]methyl]oxan-4-ol is sourced from PubChem (CID 144539082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).