(8S)-8-benzyl-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

C26H27N5 — CID 58105059

IUPAC(8S)-8-benzyl-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]4Cc3ccccc3)cc2C)cn1
InChIInChI=1S/C26H27N5/c1-19-15-22(10-12-24(19)30-17-20(2)27-18-30)11-13-25-28-26-23(9-6-14-31(26)29-25)16-21-7-4-3-5-8-21/h3-5,7-8,10-13,15,17-18,23H,6,9,14,16H2,1-2H3/b13-11+/t23-/m0/s1
InChIKeyRBJDAUGVHYMKQR-BWSGXRDBSA-N
MW409.54 g/mol
LogP5.37
Rot. Bonds5

About (8S)-8-benzyl-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-benzyl-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 58105059) has the molecular formula C26H27N5 and a molecular weight of 409.54 g/mol. Its IUPAC name is (8S)-8-benzyl-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-benzyl-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 CID58105059
Molecular FormulaC26H27N5
Molecular Weight409.54 g/mol
Exact Mass409.23
IUPAC Name(8S)-8-benzyl-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]4Cc3ccccc3)cc2C)cn1
InChIInChI=1S/C26H27N5/c1-19-15-22(10-12-24(19)30-17-20(2)27-18-30)11-13-25-28-26-23(9-6-14-31(26)29-25)16-21-7-4-3-5-8-21/h3-5,7-8,10-13,15,17-18,23H,6,9,14,16H2,1-2H3/b13-11+/t23-/m0/s1
InChIKeyRBJDAUGVHYMKQR-BWSGXRDBSA-N
XLogP5.37
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.54
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (8S)-8-benzyl-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-benzyl-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-benzyl-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 58105059) is (8S)-8-benzyl-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-benzyl-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-benzyl-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]4Cc3ccccc3)cc2C)cn1.
What is the InChIKey of (8S)-8-benzyl-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 RBJDAUGVHYMKQR-BWSGXRDBSA-N. The full InChI is InChI=1S/C26H27N5/c1-19-15-22(10-12-24(19)30-17-20(2)27-18-30)11-13-25-28-26-23(9-6-14-31(26)29-25)16-21-7-4-3-5-8-21/h3-5,7-8,10-13,15,17-18,23H,6,9,14,16H2,1-2H3/b13-11+/t23-/m0/s1.
What are the key properties of (8S)-8-benzyl-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-benzyl-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 409.54 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-benzyl-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 58105059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).