(8S)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile

C20H20N6O — CID 143770172

IUPAC(8S)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile
SMILESCOc1cc(/C=C/c2nc3n(n2)CCC[C@H]3C#N)ccc1-n1cnc(C)c1
InChIInChI=1S/C20H20N6O/c1-14-12-25(13-22-14)17-7-5-15(10-18(17)27-2)6-8-19-23-20-16(11-21)4-3-9-26(20)24-19/h5-8,10,12-13,16H,3-4,9H2,1-2H3/b8-6+/t16-/m0/s1
InChIKeyXTOUIOVAJNKQRL-BVBGJJFLSA-N
MW360.42 g/mol
LogP3.35
Rot. Bonds4

About (8S)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile

(8S)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile (PubChem CID 143770172) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is (8S)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile.

Molecular Properties

Compound Name(8S)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile
PubChem CID143770172
Molecular FormulaC20H20N6O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC Name(8S)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile
SMILESCOc1cc(/C=C/c2nc3n(n2)CCC[C@H]3C#N)ccc1-n1cnc(C)c1
InChIInChI=1S/C20H20N6O/c1-14-12-25(13-22-14)17-7-5-15(10-18(17)27-2)6-8-19-23-20-16(11-21)4-3-9-26(20)24-19/h5-8,10,12-13,16H,3-4,9H2,1-2H3/b8-6+/t16-/m0/s1
InChIKeyXTOUIOVAJNKQRL-BVBGJJFLSA-N
XLogP3.35
TPSA81.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (8S)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile with MolForge

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Related Compounds

8-cyclopropyl-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 66839149
(8R)-8-cyclohexyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-8-cyclohexyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 161065367
2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 66839114
(8S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile
CID 25210892
(8R)-8-(4-chlorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 59299770
2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-pyrrolidin-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 66839040
(8R)-8-(4-bromophenyl)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 91341940
8-(4-bromophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 66839235
2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(2,4,6-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 24853006
1-[4-[(8R)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-1-yl]ethanone
CID 90843935
(8S)-8-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 143535395
8-(6-chloro-3-pyridinyl)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 76624838

Frequently Asked Questions

What is the IUPAC name of (8S)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile?
The IUPAC name of (8S)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile (CID 143770172) is (8S)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile.
What is the SMILES notation for (8S)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile?
The canonical SMILES for (8S)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile is COc1cc(/C=C/c2nc3n(n2)CCC[C@H]3C#N)ccc1-n1cnc(C)c1.
What is the InChIKey of (8S)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile?
The InChIKey is XTOUIOVAJNKQRL-BVBGJJFLSA-N. The full InChI is InChI=1S/C20H20N6O/c1-14-12-25(13-22-14)17-7-5-15(10-18(17)27-2)6-8-19-23-20-16(11-21)4-3-9-26(20)24-19/h5-8,10,12-13,16H,3-4,9H2,1-2H3/b8-6+/t16-/m0/s1.
What are the key properties of (8S)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile?
(8S)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile has a molecular weight of 360.42 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile is sourced from PubChem (CID 143770172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).