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

C23H23N5S — CID 58105068

IUPAC(8S)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-thiophen-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1cn(-c2ccc(/C=C/c3nc4n(n3)CCC[C@@H]4c3cccs3)cc2C)cn1
InChIInChI=1S/C23H23N5S/c1-16-13-18(7-9-20(16)27-14-17(2)24-15-27)8-10-22-25-23-19(21-6-4-12-29-21)5-3-11-28(23)26-22/h4,6-10,12-15,19H,3,5,11H2,1-2H3/b10-8+/t19-/m1/s1
InChIKeyMPEOHHLZASRZOQ-LHUXKHBRSA-N
MW401.54 g/mol
LogP5.24
Rot. Bonds4

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

(8S)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-thiophen-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 58105068) has the molecular formula C23H23N5S and a molecular weight of 401.54 g/mol. Its IUPAC name is (8S)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-thiophen-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name(8S)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-thiophen-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID58105068
Molecular FormulaC23H23N5S
Molecular Weight401.54 g/mol
Exact Mass401.17
IUPAC Name(8S)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-thiophen-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1cn(-c2ccc(/C=C/c3nc4n(n3)CCC[C@@H]4c3cccs3)cc2C)cn1
InChIInChI=1S/C23H23N5S/c1-16-13-18(7-9-20(16)27-14-17(2)24-15-27)8-10-22-25-23-19(21-6-4-12-29-21)5-3-11-28(23)26-22/h4,6-10,12-15,19H,3,5,11H2,1-2H3/b10-8+/t19-/m1/s1
InChIKeyMPEOHHLZASRZOQ-LHUXKHBRSA-N
XLogP5.24
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.54
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (8S)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-thiophen-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of (8S)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-thiophen-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (CID 58105068) is (8S)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-thiophen-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for (8S)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-thiophen-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for (8S)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-thiophen-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is Cc1cn(-c2ccc(/C=C/c3nc4n(n3)CCC[C@@H]4c3cccs3)cc2C)cn1.
What is the InChIKey of (8S)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-thiophen-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is MPEOHHLZASRZOQ-LHUXKHBRSA-N. The full InChI is InChI=1S/C23H23N5S/c1-16-13-18(7-9-20(16)27-14-17(2)24-15-27)8-10-22-25-23-19(21-6-4-12-29-21)5-3-11-28(23)26-22/h4,6-10,12-15,19H,3,5,11H2,1-2H3/b10-8+/t19-/m1/s1.
What are the key properties of (8S)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-thiophen-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
(8S)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-thiophen-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 401.54 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-thiophen-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 58105068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).