(2S,3R)-2-[4-(2-hydroxyethyl)triazol-1-yl]dodecane-1,3-diol

C16H31N3O3 — CID 127052024

IUPAC(2S,3R)-2-[4-(2-hydroxyethyl)triazol-1-yl]dodecane-1,3-diol
SMILESCCCCCCCCC[C@@H](O)[C@H](CO)n1cc(CCO)nn1
InChIInChI=1S/C16H31N3O3/c1-2-3-4-5-6-7-8-9-16(22)15(13-21)19-12-14(10-11-20)17-18-19/h12,15-16,20-22H,2-11,13H2,1H3/t15-,16+/m0/s1
InChIKeyZSAYCDHZKUVLDP-JKSUJKDBSA-N
MW313.44 g/mol
LogP1.85
Rot. Bonds13

About (2S,3R)-2-[4-(2-hydroxyethyl)triazol-1-yl]dodecane-1,3-diol

(2S,3R)-2-[4-(2-hydroxyethyl)triazol-1-yl]dodecane-1,3-diol (PubChem CID 127052024) has the molecular formula C16H31N3O3 and a molecular weight of 313.44 g/mol. Its IUPAC name is (2S,3R)-2-[4-(2-hydroxyethyl)triazol-1-yl]dodecane-1,3-diol.

Molecular Properties

Compound Name(2S,3R)-2-[4-(2-hydroxyethyl)triazol-1-yl]dodecane-1,3-diol
PubChem CID127052024
Molecular FormulaC16H31N3O3
Molecular Weight313.44 g/mol
Exact Mass313.24
IUPAC Name(2S,3R)-2-[4-(2-hydroxyethyl)triazol-1-yl]dodecane-1,3-diol
SMILESCCCCCCCCC[C@@H](O)[C@H](CO)n1cc(CCO)nn1
InChIInChI=1S/C16H31N3O3/c1-2-3-4-5-6-7-8-9-16(22)15(13-21)19-12-14(10-11-20)17-18-19/h12,15-16,20-22H,2-11,13H2,1H3/t15-,16+/m0/s1
InChIKeyZSAYCDHZKUVLDP-JKSUJKDBSA-N
XLogP1.85
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 51.85
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,3S,4R)-2-(4-butyltriazol-1-yl)octadecane-1,3,4-triol
CID 23661719
(2S,3S,4R)-2-(4-propyltriazol-1-yl)octadecane-1,3,4-triol
CID 44441981
(2S,3S,4R)-2-(4-hexyltriazol-1-yl)octadecane-1,3,4-triol
CID 44441982
(2S,3S,4R)-2-(4-tridecyltriazol-1-yl)octadecane-1,3,4-triol
CID 44441983
(2S,3S,4R)-2-(4-tetracosyltriazol-1-yl)octadecane-1,3,4-triol
CID 44441984
(2S,3R)-2-[4-(hydroxymethyl)triazol-1-yl]dodecane-1,3-diol
CID 127049462
(2S,3R)-2-(4-hexyltriazol-1-yl)dodecane-1,3-diol
CID 127051379
1-(1-(propan-2-yl)-1H-1,2,3-triazol-4-yl)propan-2-ol
CID 131631980
(2S,3S,4S)-4-(4-propyltriazol-1-yl)-2-tetradecyloxolan-3-ol
CID 134847623
(2R,3R,4S)-2-(4-decyltriazol-1-yl)-4-fluorooctadecane-1,3-diol
CID 102172099
(2R,3R,4R)-2-(4-butyltriazol-1-yl)-4-fluorooctadecane-1,3-diol
CID 102172107
(2R,3R,4S)-2-(4-butyltriazol-1-yl)-4-fluorooctadecane-1,3-diol
CID 102172108

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[4-(2-hydroxyethyl)triazol-1-yl]dodecane-1,3-diol?
The IUPAC name of (2S,3R)-2-[4-(2-hydroxyethyl)triazol-1-yl]dodecane-1,3-diol (CID 127052024) is (2S,3R)-2-[4-(2-hydroxyethyl)triazol-1-yl]dodecane-1,3-diol.
What is the SMILES notation for (2S,3R)-2-[4-(2-hydroxyethyl)triazol-1-yl]dodecane-1,3-diol?
The canonical SMILES for (2S,3R)-2-[4-(2-hydroxyethyl)triazol-1-yl]dodecane-1,3-diol is CCCCCCCCC[C@@H](O)[C@H](CO)n1cc(CCO)nn1.
What is the InChIKey of (2S,3R)-2-[4-(2-hydroxyethyl)triazol-1-yl]dodecane-1,3-diol?
The InChIKey is ZSAYCDHZKUVLDP-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H31N3O3/c1-2-3-4-5-6-7-8-9-16(22)15(13-21)19-12-14(10-11-20)17-18-19/h12,15-16,20-22H,2-11,13H2,1H3/t15-,16+/m0/s1.
What are the key properties of (2S,3R)-2-[4-(2-hydroxyethyl)triazol-1-yl]dodecane-1,3-diol?
(2S,3R)-2-[4-(2-hydroxyethyl)triazol-1-yl]dodecane-1,3-diol has a molecular weight of 313.44 g/mol, XLogP of 1.85, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[4-(2-hydroxyethyl)triazol-1-yl]dodecane-1,3-diol is sourced from PubChem (CID 127052024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).