(2R,3R,4S,5R,6R)-2-[[4-(4-aminophenyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol

C15H20N4O5 — CID 46885825

IUPAC(2R,3R,4S,5R,6R)-2-[[4-(4-aminophenyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol
SMILESCO[C@@H]1O[C@H](Cn2cc(-c3ccc(N)cc3)nn2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H20N4O5/c1-23-15-14(22)13(21)12(20)11(24-15)7-19-6-10(17-18-19)8-2-4-9(16)5-3-8/h2-6,11-15,20-22H,7,16H2,1H3/t11-,12+,13+,14-,15-/m1/s1
InChIKeyJXEKYTOIDLLLNA-GZBLMMOJSA-N
MW336.35 g/mol
LogP-1.02
Rot. Bonds4

About (2R,3R,4S,5R,6R)-2-[[4-(4-aminophenyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-[[4-(4-aminophenyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol (PubChem CID 46885825) has the molecular formula C15H20N4O5 and a molecular weight of 336.35 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[[4-(4-aminophenyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-[[4-(4-aminophenyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol
PubChem CID46885825
Molecular FormulaC15H20N4O5
Molecular Weight336.35 g/mol
Exact Mass336.14
IUPAC Name(2R,3R,4S,5R,6R)-2-[[4-(4-aminophenyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol
SMILESCO[C@@H]1O[C@H](Cn2cc(-c3ccc(N)cc3)nn2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H20N4O5/c1-23-15-14(22)13(21)12(20)11(24-15)7-19-6-10(17-18-19)8-2-4-9(16)5-3-8/h2-6,11-15,20-22H,7,16H2,1H3/t11-,12+,13+,14-,15-/m1/s1
InChIKeyJXEKYTOIDLLLNA-GZBLMMOJSA-N
XLogP-1.02
TPSA135.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[[4-(4-aminophenyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-[[4-(4-aminophenyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol (CID 46885825) is (2R,3R,4S,5R,6R)-2-[[4-(4-aminophenyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[[4-(4-aminophenyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-[[4-(4-aminophenyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol is CO[C@@H]1O[C@H](Cn2cc(-c3ccc(N)cc3)nn2)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-[[4-(4-aminophenyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol?
The InChIKey is JXEKYTOIDLLLNA-GZBLMMOJSA-N. The full InChI is InChI=1S/C15H20N4O5/c1-23-15-14(22)13(21)12(20)11(24-15)7-19-6-10(17-18-19)8-2-4-9(16)5-3-8/h2-6,11-15,20-22H,7,16H2,1H3/t11-,12+,13+,14-,15-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-[[4-(4-aminophenyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol?
(2R,3R,4S,5R,6R)-2-[[4-(4-aminophenyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol has a molecular weight of 336.35 g/mol, XLogP of -1.02, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-[[4-(4-aminophenyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 46885825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).