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

C14H18N4O5 — CID 46886014

IUPAC(2R,3R,4S,5R,6R)-2-[4-(2-aminophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNc1ccccc1-c1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1
InChIInChI=1S/C14H18N4O5/c15-8-4-2-1-3-7(8)9-5-18(17-16-9)14-13(22)12(21)11(20)10(6-19)23-14/h1-5,10-14,19-22H,6,15H2/t10-,11+,12+,13-,14-/m1/s1
InChIKeyCKJBPXQUHXBHIM-MBJXGIAVSA-N
MW322.32 g/mol
LogP-1.50
Rot. Bonds3

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

(2R,3R,4S,5R,6R)-2-[4-(2-aminophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 46886014) has the molecular formula C14H18N4O5 and a molecular weight of 322.32 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[4-(2-aminophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-[4-(2-aminophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID46886014
Molecular FormulaC14H18N4O5
Molecular Weight322.32 g/mol
Exact Mass322.13
IUPAC Name(2R,3R,4S,5R,6R)-2-[4-(2-aminophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNc1ccccc1-c1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1
InChIInChI=1S/C14H18N4O5/c15-8-4-2-1-3-7(8)9-5-18(17-16-9)14-13(22)12(21)11(20)10(6-19)23-14/h1-5,10-14,19-22H,6,15H2/t10-,11+,12+,13-,14-/m1/s1
InChIKeyCKJBPXQUHXBHIM-MBJXGIAVSA-N
XLogP-1.50
TPSA146.88 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 5-1.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-phenyltriazol-1-yl)oxane-3,4,5-triol
CID 11565773
(2R,3R,4S,5R,6R)-2-[4-(4-aminophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46886017
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-pyridin-2-yltriazol-1-yl)oxane-3,4,5-triol
CID 46885335
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]oxane-3,4,5-triol
CID 86731886
(2R,3R,4S,5S,6R)-2-[4-(4-bromophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46919202
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-pyridin-3-yltriazol-1-yl)oxane-3,4,5-triol
CID 46885373
[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl 2-aminobenzoate
CID 71497036
(3S,5S,6R)-2-(hydroxymethyl)-6-[4-(3,4,5-trihydroxyphenyl)triazol-1-yl]oxane-3,4,5-triol
CID 136960658
(2S,3S,4S,5S,6R)-2-[4-[4-[1-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 155075595
(2R,3R,4S,5S,6R)-2-[4-[amino-bis[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134519798
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(3-phenylpropyl)triazol-1-yl]oxane-3,4,5-triol
CID 138520938
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazole-4-carboxamide
CID 69091440

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[4-(2-aminophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-[4-(2-aminophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 46886014) is (2R,3R,4S,5R,6R)-2-[4-(2-aminophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[4-(2-aminophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-[4-(2-aminophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is Nc1ccccc1-c1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-[4-(2-aminophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is CKJBPXQUHXBHIM-MBJXGIAVSA-N. The full InChI is InChI=1S/C14H18N4O5/c15-8-4-2-1-3-7(8)9-5-18(17-16-9)14-13(22)12(21)11(20)10(6-19)23-14/h1-5,10-14,19-22H,6,15H2/t10-,11+,12+,13-,14-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-[4-(2-aminophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5R,6R)-2-[4-(2-aminophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 322.32 g/mol, XLogP of -1.50, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-[4-(2-aminophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 46886014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).