(2R,3S,4S,5R)-5-ethyl-3,4-dimethyl-2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,3-dicarbonitrile

C16H18N6OS — CID 118404199

IUPAC(2R,3S,4S,5R)-5-ethyl-3,4-dimethyl-2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,3-dicarbonitrile
SMILESCC[C@H]1O[C@@](C#N)(c2cnc3c(SC)ncnn23)[C@](C)(C#N)[C@@H]1C
InChIInChI=1S/C16H18N6OS/c1-5-11-10(2)15(3,7-17)16(8-18,23-11)12-6-19-13-14(24-4)20-9-21-22(12)13/h6,9-11H,5H2,1-4H3/t10-,11-,15-,16+/m1/s1
InChIKeyGZPKKCUCVBZUOB-WVATUKLVSA-N
MW342.43 g/mol
LogP2.54
Rot. Bonds3

About (2R,3S,4S,5R)-5-ethyl-3,4-dimethyl-2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,3-dicarbonitrile

(2R,3S,4S,5R)-5-ethyl-3,4-dimethyl-2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,3-dicarbonitrile (PubChem CID 118404199) has the molecular formula C16H18N6OS and a molecular weight of 342.43 g/mol. Its IUPAC name is (2R,3S,4S,5R)-5-ethyl-3,4-dimethyl-2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,3-dicarbonitrile.

Molecular Properties

Compound Name(2R,3S,4S,5R)-5-ethyl-3,4-dimethyl-2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,3-dicarbonitrile
PubChem CID118404199
Molecular FormulaC16H18N6OS
Molecular Weight342.43 g/mol
Exact Mass342.13
IUPAC Name(2R,3S,4S,5R)-5-ethyl-3,4-dimethyl-2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,3-dicarbonitrile
SMILESCC[C@H]1O[C@@](C#N)(c2cnc3c(SC)ncnn23)[C@](C)(C#N)[C@@H]1C
InChIInChI=1S/C16H18N6OS/c1-5-11-10(2)15(3,7-17)16(8-18,23-11)12-6-19-13-14(24-4)20-9-21-22(12)13/h6,9-11H,5H2,1-4H3/t10-,11-,15-,16+/m1/s1
InChIKeyGZPKKCUCVBZUOB-WVATUKLVSA-N
XLogP2.54
TPSA99.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4S,5R)-5-ethyl-3,4-dimethyl-2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,3-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-5-ethyl-3,4-dimethyl-2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,3-dicarbonitrile?
The IUPAC name of (2R,3S,4S,5R)-5-ethyl-3,4-dimethyl-2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,3-dicarbonitrile (CID 118404199) is (2R,3S,4S,5R)-5-ethyl-3,4-dimethyl-2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,3-dicarbonitrile.
What is the SMILES notation for (2R,3S,4S,5R)-5-ethyl-3,4-dimethyl-2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,3-dicarbonitrile?
The canonical SMILES for (2R,3S,4S,5R)-5-ethyl-3,4-dimethyl-2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,3-dicarbonitrile is CC[C@H]1O[C@@](C#N)(c2cnc3c(SC)ncnn23)[C@](C)(C#N)[C@@H]1C.
What is the InChIKey of (2R,3S,4S,5R)-5-ethyl-3,4-dimethyl-2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,3-dicarbonitrile?
The InChIKey is GZPKKCUCVBZUOB-WVATUKLVSA-N. The full InChI is InChI=1S/C16H18N6OS/c1-5-11-10(2)15(3,7-17)16(8-18,23-11)12-6-19-13-14(24-4)20-9-21-22(12)13/h6,9-11H,5H2,1-4H3/t10-,11-,15-,16+/m1/s1.
What are the key properties of (2R,3S,4S,5R)-5-ethyl-3,4-dimethyl-2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,3-dicarbonitrile?
(2R,3S,4S,5R)-5-ethyl-3,4-dimethyl-2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,3-dicarbonitrile has a molecular weight of 342.43 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-5-ethyl-3,4-dimethyl-2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,3-dicarbonitrile is sourced from PubChem (CID 118404199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).