(2R,3R,4S)-2-(4,6-dichlorobenzotriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C11H11Cl2N3O4 — CID 171471779

IUPAC(2R,3R,4S)-2-(4,6-dichlorobenzotriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOCC1O[C@@H](n2nnc3c(Cl)cc(Cl)cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H11Cl2N3O4/c12-4-1-5(13)8-6(2-4)16(15-14-8)11-10(19)9(18)7(3-17)20-11/h1-2,7,9-11,17-19H,3H2/t7?,9-,10-,11-/m1/s1
InChIKeyQKFYBSUTMNCBHN-AVKKHMTDSA-N
MW320.13 g/mol
LogP0.35
Rot. Bonds2

About (2R,3R,4S)-2-(4,6-dichlorobenzotriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S)-2-(4,6-dichlorobenzotriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 171471779) has the molecular formula C11H11Cl2N3O4 and a molecular weight of 320.13 g/mol. Its IUPAC name is (2R,3R,4S)-2-(4,6-dichlorobenzotriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-2-(4,6-dichlorobenzotriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID171471779
Molecular FormulaC11H11Cl2N3O4
Molecular Weight320.13 g/mol
Exact Mass319.01
IUPAC Name(2R,3R,4S)-2-(4,6-dichlorobenzotriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOCC1O[C@@H](n2nnc3c(Cl)cc(Cl)cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H11Cl2N3O4/c12-4-1-5(13)8-6(2-4)16(15-14-8)11-10(19)9(18)7(3-17)20-11/h1-2,7,9-11,17-19H,3H2/t7?,9-,10-,11-/m1/s1
InChIKeyQKFYBSUTMNCBHN-AVKKHMTDSA-N
XLogP0.35
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-(4,6-dichlorobenzotriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S)-2-(4,6-dichlorobenzotriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 171471779) is (2R,3R,4S)-2-(4,6-dichlorobenzotriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-2-(4,6-dichlorobenzotriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S)-2-(4,6-dichlorobenzotriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol is OCC1O[C@@H](n2nnc3c(Cl)cc(Cl)cc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S)-2-(4,6-dichlorobenzotriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is QKFYBSUTMNCBHN-AVKKHMTDSA-N. The full InChI is InChI=1S/C11H11Cl2N3O4/c12-4-1-5(13)8-6(2-4)16(15-14-8)11-10(19)9(18)7(3-17)20-11/h1-2,7,9-11,17-19H,3H2/t7?,9-,10-,11-/m1/s1.
What are the key properties of (2R,3R,4S)-2-(4,6-dichlorobenzotriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S)-2-(4,6-dichlorobenzotriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 320.13 g/mol, XLogP of 0.35, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-(4,6-dichlorobenzotriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 171471779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).