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

C24H23ClN6 — CID 58105066

IUPAC(8S)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1cn(-c2ccc(/C=C/c3nc4n(n3)CCC[C@H]4c3ccc(Cl)nc3)cc2C)cn1
InChIInChI=1S/C24H23ClN6/c1-16-12-18(5-8-21(16)30-14-17(2)27-15-30)6-10-23-28-24-20(4-3-11-31(24)29-23)19-7-9-22(25)26-13-19/h5-10,12-15,20H,3-4,11H2,1-2H3/b10-6+/t20-/m0/s1
InChIKeyURXRLBFGQAPJRU-FXVWLTTGSA-N
MW430.94 g/mol
LogP5.23
Rot. Bonds4

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

(8S)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 58105066) has the molecular formula C24H23ClN6 and a molecular weight of 430.94 g/mol. Its IUPAC name is (8S)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name(8S)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID58105066
Molecular FormulaC24H23ClN6
Molecular Weight430.94 g/mol
Exact Mass430.17
IUPAC Name(8S)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1cn(-c2ccc(/C=C/c3nc4n(n3)CCC[C@H]4c3ccc(Cl)nc3)cc2C)cn1
InChIInChI=1S/C24H23ClN6/c1-16-12-18(5-8-21(16)30-14-17(2)27-15-30)6-10-23-28-24-20(4-3-11-31(24)29-23)19-7-9-22(25)26-13-19/h5-10,12-15,20H,3-4,11H2,1-2H3/b10-6+/t20-/m0/s1
InChIKeyURXRLBFGQAPJRU-FXVWLTTGSA-N
XLogP5.23
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.94
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (8S)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-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)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of (8S)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (CID 58105066) is (8S)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for (8S)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for (8S)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is Cc1cn(-c2ccc(/C=C/c3nc4n(n3)CCC[C@H]4c3ccc(Cl)nc3)cc2C)cn1.
What is the InChIKey of (8S)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is URXRLBFGQAPJRU-FXVWLTTGSA-N. The full InChI is InChI=1S/C24H23ClN6/c1-16-12-18(5-8-21(16)30-14-17(2)27-15-30)6-10-23-28-24-20(4-3-11-31(24)29-23)19-7-9-22(25)26-13-19/h5-10,12-15,20H,3-4,11H2,1-2H3/b10-6+/t20-/m0/s1.
What are the key properties of (8S)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
(8S)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 430.94 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 58105066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).