(2S,3S,4R)-2-(4-butyltriazol-1-yl)octadecane-1,3,4-triol

C24H47N3O3 — CID 23661719

IUPAC(2S,3S,4R)-2-(4-butyltriazol-1-yl)octadecane-1,3,4-triol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)n1cc(CCCC)nn1
InChIInChI=1S/C24H47N3O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-23(29)24(30)22(20-28)27-19-21(25-26-27)17-6-4-2/h19,22-24,28-30H,3-18,20H2,1-2H3/t22-,23+,24-/m0/s1
InChIKeyMNGGMTRLTOQLJY-VXNXHJTFSA-N
MW425.66 g/mol
LogP4.97
Rot. Bonds20

About (2S,3S,4R)-2-(4-butyltriazol-1-yl)octadecane-1,3,4-triol

(2S,3S,4R)-2-(4-butyltriazol-1-yl)octadecane-1,3,4-triol (PubChem CID 23661719) has the molecular formula C24H47N3O3 and a molecular weight of 425.66 g/mol. Its IUPAC name is (2S,3S,4R)-2-(4-butyltriazol-1-yl)octadecane-1,3,4-triol.

Molecular Properties

Compound Name(2S,3S,4R)-2-(4-butyltriazol-1-yl)octadecane-1,3,4-triol
PubChem CID23661719
Molecular FormulaC24H47N3O3
Molecular Weight425.66 g/mol
Exact Mass425.36
IUPAC Name(2S,3S,4R)-2-(4-butyltriazol-1-yl)octadecane-1,3,4-triol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)n1cc(CCCC)nn1
InChIInChI=1S/C24H47N3O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-23(29)24(30)22(20-28)27-19-21(25-26-27)17-6-4-2/h19,22-24,28-30H,3-18,20H2,1-2H3/t22-,23+,24-/m0/s1
InChIKeyMNGGMTRLTOQLJY-VXNXHJTFSA-N
XLogP4.97
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.66
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-(4-heptyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 16105896
(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-(4-tricosyltriazol-1-yl)octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 16105897
(2S,3S,4R)-3,4-dihydroxy-2-(4-tetracosyl-1H-1,2,3-triazol-1-yl)octadecyl, alpha-D-galactopyranoside
CID 16105907
(E,2S,3R)-2-(4-butyltriazol-1-yl)octadec-4-ene-1,3-diol
CID 23661720
(E,2S,3R)-2-(4-hexyltriazol-1-yl)octadec-4-ene-1,3-diol
CID 44441978
(2R,3R,4S,5R,6R)-2-(4-butyltriazol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46885378
(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-(4-hexyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 16105905
(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-(4-hexadecyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 16105906
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-(4-octyltriazol-1-yl)oxolane-3,4-diol
CID 25169526
(E,2S,3R)-2-(4-propyltriazol-1-yl)octadec-4-ene-1,3-diol
CID 44441977
(E,2S,3R)-2-(4-tridecyltriazol-1-yl)octadec-4-ene-1,3-diol
CID 44441979
(E,2S,3R)-2-(4-tetracosyltriazol-1-yl)octadec-4-ene-1,3-diol
CID 44441980

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-2-(4-butyltriazol-1-yl)octadecane-1,3,4-triol?
The IUPAC name of (2S,3S,4R)-2-(4-butyltriazol-1-yl)octadecane-1,3,4-triol (CID 23661719) is (2S,3S,4R)-2-(4-butyltriazol-1-yl)octadecane-1,3,4-triol.
What is the SMILES notation for (2S,3S,4R)-2-(4-butyltriazol-1-yl)octadecane-1,3,4-triol?
The canonical SMILES for (2S,3S,4R)-2-(4-butyltriazol-1-yl)octadecane-1,3,4-triol is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)n1cc(CCCC)nn1.
What is the InChIKey of (2S,3S,4R)-2-(4-butyltriazol-1-yl)octadecane-1,3,4-triol?
The InChIKey is MNGGMTRLTOQLJY-VXNXHJTFSA-N. The full InChI is InChI=1S/C24H47N3O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-23(29)24(30)22(20-28)27-19-21(25-26-27)17-6-4-2/h19,22-24,28-30H,3-18,20H2,1-2H3/t22-,23+,24-/m0/s1.
What are the key properties of (2S,3S,4R)-2-(4-butyltriazol-1-yl)octadecane-1,3,4-triol?
(2S,3S,4R)-2-(4-butyltriazol-1-yl)octadecane-1,3,4-triol has a molecular weight of 425.66 g/mol, XLogP of 4.97, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-2-(4-butyltriazol-1-yl)octadecane-1,3,4-triol is sourced from PubChem (CID 23661719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).