(2S,3R,4S,5R)-6-[(1-butyltriazol-4-yl)methoxy]hexane-1,2,3,4,5-pentol

C13H25N3O6 — CID 155514410

IUPAC(2S,3R,4S,5R)-6-[(1-butyltriazol-4-yl)methoxy]hexane-1,2,3,4,5-pentol
SMILESCCCCn1cc(COC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)nn1
InChIInChI=1S/C13H25N3O6/c1-2-3-4-16-5-9(14-15-16)7-22-8-11(19)13(21)12(20)10(18)6-17/h5,10-13,17-21H,2-4,6-8H2,1H3/t10-,11+,12+,13-/m0/s1
InChIKeyNWSWMQLPJFYGBN-LOWDOPEQSA-N
MW319.36 g/mol
LogP-1.97
Rot. Bonds11

About (2S,3R,4S,5R)-6-[(1-butyltriazol-4-yl)methoxy]hexane-1,2,3,4,5-pentol

(2S,3R,4S,5R)-6-[(1-butyltriazol-4-yl)methoxy]hexane-1,2,3,4,5-pentol (PubChem CID 155514410) has the molecular formula C13H25N3O6 and a molecular weight of 319.36 g/mol. Its IUPAC name is (2S,3R,4S,5R)-6-[(1-butyltriazol-4-yl)methoxy]hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-6-[(1-butyltriazol-4-yl)methoxy]hexane-1,2,3,4,5-pentol
PubChem CID155514410
Molecular FormulaC13H25N3O6
Molecular Weight319.36 g/mol
Exact Mass319.17
IUPAC Name(2S,3R,4S,5R)-6-[(1-butyltriazol-4-yl)methoxy]hexane-1,2,3,4,5-pentol
SMILESCCCCn1cc(COC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)nn1
InChIInChI=1S/C13H25N3O6/c1-2-3-4-16-5-9(14-15-16)7-22-8-11(19)13(21)12(20)10(18)6-17/h5,10-13,17-21H,2-4,6-8H2,1H3/t10-,11+,12+,13-/m0/s1
InChIKeyNWSWMQLPJFYGBN-LOWDOPEQSA-N
XLogP-1.97
TPSA141.09 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 5-1.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-6-[(1-butyltriazol-4-yl)methoxy]hexane-1,2,3,4,5-pentol?
The IUPAC name of (2S,3R,4S,5R)-6-[(1-butyltriazol-4-yl)methoxy]hexane-1,2,3,4,5-pentol (CID 155514410) is (2S,3R,4S,5R)-6-[(1-butyltriazol-4-yl)methoxy]hexane-1,2,3,4,5-pentol.
What is the SMILES notation for (2S,3R,4S,5R)-6-[(1-butyltriazol-4-yl)methoxy]hexane-1,2,3,4,5-pentol?
The canonical SMILES for (2S,3R,4S,5R)-6-[(1-butyltriazol-4-yl)methoxy]hexane-1,2,3,4,5-pentol is CCCCn1cc(COC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)nn1.
What is the InChIKey of (2S,3R,4S,5R)-6-[(1-butyltriazol-4-yl)methoxy]hexane-1,2,3,4,5-pentol?
The InChIKey is NWSWMQLPJFYGBN-LOWDOPEQSA-N. The full InChI is InChI=1S/C13H25N3O6/c1-2-3-4-16-5-9(14-15-16)7-22-8-11(19)13(21)12(20)10(18)6-17/h5,10-13,17-21H,2-4,6-8H2,1H3/t10-,11+,12+,13-/m0/s1.
What are the key properties of (2S,3R,4S,5R)-6-[(1-butyltriazol-4-yl)methoxy]hexane-1,2,3,4,5-pentol?
(2S,3R,4S,5R)-6-[(1-butyltriazol-4-yl)methoxy]hexane-1,2,3,4,5-pentol has a molecular weight of 319.36 g/mol, XLogP of -1.97, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-6-[(1-butyltriazol-4-yl)methoxy]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 155514410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).