2-(hydroxymethyl)-6-[2-methyl-4-(4-pyridin-3-yltriazol-1-yl)phenoxy]oxane-3,4,5-triol

C20H22N4O6 — CID 130469453

IUPAC2-(hydroxymethyl)-6-[2-methyl-4-(4-pyridin-3-yltriazol-1-yl)phenoxy]oxane-3,4,5-triol
SMILESCc1cc(-n2cc(-c3cccnc3)nn2)ccc1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C20H22N4O6/c1-11-7-13(24-9-14(22-23-24)12-3-2-6-21-8-12)4-5-15(11)29-20-19(28)18(27)17(26)16(10-25)30-20/h2-9,16-20,25-28H,10H2,1H3
InChIKeyRVXPRKOCTHLTLL-UHFFFAOYSA-N
MW414.42 g/mol
LogP-0.18
Rot. Bonds5

About 2-(hydroxymethyl)-6-[2-methyl-4-(4-pyridin-3-yltriazol-1-yl)phenoxy]oxane-3,4,5-triol

2-(hydroxymethyl)-6-[2-methyl-4-(4-pyridin-3-yltriazol-1-yl)phenoxy]oxane-3,4,5-triol (PubChem CID 130469453) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[2-methyl-4-(4-pyridin-3-yltriazol-1-yl)phenoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[2-methyl-4-(4-pyridin-3-yltriazol-1-yl)phenoxy]oxane-3,4,5-triol
PubChem CID130469453
Molecular FormulaC20H22N4O6
Molecular Weight414.42 g/mol
Exact Mass414.15
IUPAC Name2-(hydroxymethyl)-6-[2-methyl-4-(4-pyridin-3-yltriazol-1-yl)phenoxy]oxane-3,4,5-triol
SMILESCc1cc(-n2cc(-c3cccnc3)nn2)ccc1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C20H22N4O6/c1-11-7-13(24-9-14(22-23-24)12-3-2-6-21-8-12)4-5-15(11)29-20-19(28)18(27)17(26)16(10-25)30-20/h2-9,16-20,25-28H,10H2,1H3
InChIKeyRVXPRKOCTHLTLL-UHFFFAOYSA-N
XLogP-0.18
TPSA142.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-(hydroxymethyl)-6-[2-methyl-4-(4-pyridin-3-yltriazol-1-yl)phenoxy]oxane-3,4,5-triol with MolForge

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Related Compounds

3-[1-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]triazol-4-yl]benzoic acid
CID 130469526
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-pyridin-3-yltriazol-1-yl)oxane-3,4,5-triol
CID 46885373
2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]-N-pyridin-3-ylacetamide
CID 121355456
methyl 5-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyridine-3-carboxylate
CID 130455356
3-[1-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]triazol-4-yl]benzoic acid
CID 130408973
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(6-methoxy-3-pyridinyl)-2-methylphenoxy]oxane-3,4,5-triol
CID 164835810
2-[4-[5-[hydroxy(methoxy)methyl]-3-pyridinyl]-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163443034
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)pyrazin-2-yl]phenoxy]oxane-3,4,5-triol
CID 164835828
2,3-dimethyl-5-(4-pyridin-3-yltriazol-1-yl)benzoic acid
CID 141122727
4-(4-pyridin-3-yltriazol-1-yl)phenol
CID 50908754
3-[1-[4-(2,5-dimethoxyphenyl)phenyl]triazol-4-yl]pyridine
CID 156834081
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]oxane-3,4,5-triol
CID 164835814

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[2-methyl-4-(4-pyridin-3-yltriazol-1-yl)phenoxy]oxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-[2-methyl-4-(4-pyridin-3-yltriazol-1-yl)phenoxy]oxane-3,4,5-triol (CID 130469453) is 2-(hydroxymethyl)-6-[2-methyl-4-(4-pyridin-3-yltriazol-1-yl)phenoxy]oxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[2-methyl-4-(4-pyridin-3-yltriazol-1-yl)phenoxy]oxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-[2-methyl-4-(4-pyridin-3-yltriazol-1-yl)phenoxy]oxane-3,4,5-triol is Cc1cc(-n2cc(-c3cccnc3)nn2)ccc1OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-6-[2-methyl-4-(4-pyridin-3-yltriazol-1-yl)phenoxy]oxane-3,4,5-triol?
The InChIKey is RVXPRKOCTHLTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6/c1-11-7-13(24-9-14(22-23-24)12-3-2-6-21-8-12)4-5-15(11)29-20-19(28)18(27)17(26)16(10-25)30-20/h2-9,16-20,25-28H,10H2,1H3.
What are the key properties of 2-(hydroxymethyl)-6-[2-methyl-4-(4-pyridin-3-yltriazol-1-yl)phenoxy]oxane-3,4,5-triol?
2-(hydroxymethyl)-6-[2-methyl-4-(4-pyridin-3-yltriazol-1-yl)phenoxy]oxane-3,4,5-triol has a molecular weight of 414.42 g/mol, XLogP of -0.18, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[2-methyl-4-(4-pyridin-3-yltriazol-1-yl)phenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 130469453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).