(2R,3R,4S,5R)-2-[4-(3-chloropropyl)triazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C10H16ClN3O4 — CID 25098765

IUPAC(2R,3R,4S,5R)-2-[4-(3-chloropropyl)triazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cc(CCCCl)nn2)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H16ClN3O4/c11-3-1-2-6-4-14(13-12-6)10-9(17)8(16)7(5-15)18-10/h4,7-10,15-17H,1-3,5H2/t7-,8-,9-,10-/m1/s1
InChIKeyGISRGAXHDDXORH-ZYUZMQFOSA-N
MW277.71 g/mol
LogP-0.94
Rot. Bonds5

About (2R,3R,4S,5R)-2-[4-(3-chloropropyl)triazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[4-(3-chloropropyl)triazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 25098765) has the molecular formula C10H16ClN3O4 and a molecular weight of 277.71 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[4-(3-chloropropyl)triazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[4-(3-chloropropyl)triazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID25098765
Molecular FormulaC10H16ClN3O4
Molecular Weight277.71 g/mol
Exact Mass277.08
IUPAC Name(2R,3R,4S,5R)-2-[4-(3-chloropropyl)triazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cc(CCCCl)nn2)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H16ClN3O4/c11-3-1-2-6-4-14(13-12-6)10-9(17)8(16)7(5-15)18-10/h4,7-10,15-17H,1-3,5H2/t7-,8-,9-,10-/m1/s1
InChIKeyGISRGAXHDDXORH-ZYUZMQFOSA-N
XLogP-0.94
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R)-2-(4-hexyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 44590142
(2R,3S,4S,5R)-2-(4-decyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 44590143
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(3-phenylpropyl)triazol-1-yl]oxane-3,4,5-triol
CID 138520938
(3R,4S,5S,6R)-2-[4-[[bis[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118051780
2-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]guanidine
CID 102200767
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]oxane-3,4,5-triol
CID 122394152
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazole-4-carboxamide
CID 69091440
(2R,3R,4S,5R)-2-(4-tert-butyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 25098700
(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
1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylate
CID 91934062
(2R,3R,4R,5R,6S)-5-[4-[(dimethylamino)methyl]triazol-1-yl]-2-(hydroxymethyl)-6-methyloxane-3,4-diol
CID 57326570
N-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]tetradecanamide
CID 102368983

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[4-(3-chloropropyl)triazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[4-(3-chloropropyl)triazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 25098765) is (2R,3R,4S,5R)-2-[4-(3-chloropropyl)triazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[4-(3-chloropropyl)triazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[4-(3-chloropropyl)triazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cc(CCCCl)nn2)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[4-(3-chloropropyl)triazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is GISRGAXHDDXORH-ZYUZMQFOSA-N. The full InChI is InChI=1S/C10H16ClN3O4/c11-3-1-2-6-4-14(13-12-6)10-9(17)8(16)7(5-15)18-10/h4,7-10,15-17H,1-3,5H2/t7-,8-,9-,10-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[4-(3-chloropropyl)triazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[4-(3-chloropropyl)triazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 277.71 g/mol, XLogP of -0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[4-(3-chloropropyl)triazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 25098765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).