(2R,3S,5R)-5-(5,6-dichlorobenzotriazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol

C11H11Cl2N3O3 — CID 14581966

IUPAC(2R,3S,5R)-5-(5,6-dichlorobenzotriazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILESOC[C@H]1O[C@@H](n2nnc3cc(Cl)c(Cl)cc32)C[C@@H]1O
InChIInChI=1S/C11H11Cl2N3O3/c12-5-1-7-8(2-6(5)13)16(15-14-7)11-3-9(18)10(4-17)19-11/h1-2,9-11,17-18H,3-4H2/t9-,10+,11+/m0/s1
InChIKeyNHGGOVFBIAAAHX-HBNTYKKESA-N
MW304.13 g/mol
LogP1.38
Rot. Bonds2

About (2R,3S,5R)-5-(5,6-dichlorobenzotriazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol

(2R,3S,5R)-5-(5,6-dichlorobenzotriazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 14581966) has the molecular formula C11H11Cl2N3O3 and a molecular weight of 304.13 g/mol. Its IUPAC name is (2R,3S,5R)-5-(5,6-dichlorobenzotriazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-(5,6-dichlorobenzotriazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol
PubChem CID14581966
Molecular FormulaC11H11Cl2N3O3
Molecular Weight304.13 g/mol
Exact Mass303.02
IUPAC Name(2R,3S,5R)-5-(5,6-dichlorobenzotriazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILESOC[C@H]1O[C@@H](n2nnc3cc(Cl)c(Cl)cc32)C[C@@H]1O
InChIInChI=1S/C11H11Cl2N3O3/c12-5-1-7-8(2-6(5)13)16(15-14-7)11-3-9(18)10(4-17)19-11/h1-2,9-11,17-18H,3-4H2/t9-,10+,11+/m0/s1
InChIKeyNHGGOVFBIAAAHX-HBNTYKKESA-N
XLogP1.38
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(5,6-dichlorobenzotriazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-5-(5,6-dichlorobenzotriazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol (CID 14581966) is (2R,3S,5R)-5-(5,6-dichlorobenzotriazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-(5,6-dichlorobenzotriazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-(5,6-dichlorobenzotriazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol is OC[C@H]1O[C@@H](n2nnc3cc(Cl)c(Cl)cc32)C[C@@H]1O.
What is the InChIKey of (2R,3S,5R)-5-(5,6-dichlorobenzotriazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is NHGGOVFBIAAAHX-HBNTYKKESA-N. The full InChI is InChI=1S/C11H11Cl2N3O3/c12-5-1-7-8(2-6(5)13)16(15-14-7)11-3-9(18)10(4-17)19-11/h1-2,9-11,17-18H,3-4H2/t9-,10+,11+/m0/s1.
What are the key properties of (2R,3S,5R)-5-(5,6-dichlorobenzotriazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,5R)-5-(5,6-dichlorobenzotriazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 304.13 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-(5,6-dichlorobenzotriazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 14581966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).