2-[4-[(4-phenylphenoxy)methyl]triazol-1-yl]oxane-3,4,5-triol

C20H21N3O5 — CID 59360646

IUPAC2-[4-[(4-phenylphenoxy)methyl]triazol-1-yl]oxane-3,4,5-triol
SMILESOC1COC(n2cc(COc3ccc(-c4ccccc4)cc3)nn2)C(O)C1O
InChIInChI=1S/C20H21N3O5/c24-17-12-28-20(19(26)18(17)25)23-10-15(21-22-23)11-27-16-8-6-14(7-9-16)13-4-2-1-3-5-13/h1-10,17-20,24-26H,11-12H2
InChIKeyQVLAFBZKBUZHPD-UHFFFAOYSA-N
MW383.40 g/mol
LogP1.14
Rot. Bonds5

About 2-[4-[(4-phenylphenoxy)methyl]triazol-1-yl]oxane-3,4,5-triol

2-[4-[(4-phenylphenoxy)methyl]triazol-1-yl]oxane-3,4,5-triol (PubChem CID 59360646) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-[4-[(4-phenylphenoxy)methyl]triazol-1-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-[(4-phenylphenoxy)methyl]triazol-1-yl]oxane-3,4,5-triol
PubChem CID59360646
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name2-[4-[(4-phenylphenoxy)methyl]triazol-1-yl]oxane-3,4,5-triol
SMILESOC1COC(n2cc(COc3ccc(-c4ccccc4)cc3)nn2)C(O)C1O
InChIInChI=1S/C20H21N3O5/c24-17-12-28-20(19(26)18(17)25)23-10-15(21-22-23)11-27-16-8-6-14(7-9-16)13-4-2-1-3-5-13/h1-10,17-20,24-26H,11-12H2
InChIKeyQVLAFBZKBUZHPD-UHFFFAOYSA-N
XLogP1.14
TPSA109.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-phenylphenoxy)methyl]triazol-1-yl]oxane-3,4,5-triol?
The IUPAC name of 2-[4-[(4-phenylphenoxy)methyl]triazol-1-yl]oxane-3,4,5-triol (CID 59360646) is 2-[4-[(4-phenylphenoxy)methyl]triazol-1-yl]oxane-3,4,5-triol.
What is the SMILES notation for 2-[4-[(4-phenylphenoxy)methyl]triazol-1-yl]oxane-3,4,5-triol?
The canonical SMILES for 2-[4-[(4-phenylphenoxy)methyl]triazol-1-yl]oxane-3,4,5-triol is OC1COC(n2cc(COc3ccc(-c4ccccc4)cc3)nn2)C(O)C1O.
What is the InChIKey of 2-[4-[(4-phenylphenoxy)methyl]triazol-1-yl]oxane-3,4,5-triol?
The InChIKey is QVLAFBZKBUZHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c24-17-12-28-20(19(26)18(17)25)23-10-15(21-22-23)11-27-16-8-6-14(7-9-16)13-4-2-1-3-5-13/h1-10,17-20,24-26H,11-12H2.
What are the key properties of 2-[4-[(4-phenylphenoxy)methyl]triazol-1-yl]oxane-3,4,5-triol?
2-[4-[(4-phenylphenoxy)methyl]triazol-1-yl]oxane-3,4,5-triol has a molecular weight of 383.40 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-phenylphenoxy)methyl]triazol-1-yl]oxane-3,4,5-triol is sourced from PubChem (CID 59360646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).