2-[(3E)-4-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-yl]imidazo[1,5-a]pyridin-3-one

C18H19N5O — CID 166079240

IUPAC2-[(3E)-4-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-yl]imidazo[1,5-a]pyridin-3-one
SMILESC=C/C(=C\C(=C)n1cc2ccccn2c1=O)[C@H](C)c1nncn1C
InChIInChI=1S/C18H19N5O/c1-5-15(14(3)17-20-19-12-21(17)4)10-13(2)23-11-16-8-6-7-9-22(16)18(23)24/h5-12,14H,1-2H2,3-4H3/b15-10+/t14-/m0/s1
InChIKeyPQUMVIXGGHVAFB-GWQWUEFDSA-N
MW321.38 g/mol
LogP2.62
Rot. Bonds5

About 2-[(3E)-4-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-yl]imidazo[1,5-a]pyridin-3-one

2-[(3E)-4-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-yl]imidazo[1,5-a]pyridin-3-one (PubChem CID 166079240) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[(3E)-4-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-yl]imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name2-[(3E)-4-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-yl]imidazo[1,5-a]pyridin-3-one
PubChem CID166079240
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name2-[(3E)-4-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-yl]imidazo[1,5-a]pyridin-3-one
SMILESC=C/C(=C\C(=C)n1cc2ccccn2c1=O)[C@H](C)c1nncn1C
InChIInChI=1S/C18H19N5O/c1-5-15(14(3)17-20-19-12-21(17)4)10-13(2)23-11-16-8-6-7-9-22(16)18(23)24/h5-12,14H,1-2H2,3-4H3/b15-10+/t14-/m0/s1
InChIKeyPQUMVIXGGHVAFB-GWQWUEFDSA-N
XLogP2.62
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[(1Z)-buta-1,3-dienyl]-1-[(3E)-4-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-yl]-4-methylimidazol-2-one
CID 166079846
2-[(3E)-4-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-yl]imidazo[1,5-a]pyridin-3-one
CID 170732285
3-[(1Z)-buta-1,3-dienyl]-1-[(3E)-4-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-yl]-4-methylimidazol-2-one
CID 170732291

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-4-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-yl]imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 2-[(3E)-4-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-yl]imidazo[1,5-a]pyridin-3-one (CID 166079240) is 2-[(3E)-4-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-yl]imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 2-[(3E)-4-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-yl]imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 2-[(3E)-4-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-yl]imidazo[1,5-a]pyridin-3-one is C=C/C(=C\C(=C)n1cc2ccccn2c1=O)[C@H](C)c1nncn1C.
What is the InChIKey of 2-[(3E)-4-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-yl]imidazo[1,5-a]pyridin-3-one?
The InChIKey is PQUMVIXGGHVAFB-GWQWUEFDSA-N. The full InChI is InChI=1S/C18H19N5O/c1-5-15(14(3)17-20-19-12-21(17)4)10-13(2)23-11-16-8-6-7-9-22(16)18(23)24/h5-12,14H,1-2H2,3-4H3/b15-10+/t14-/m0/s1.
What are the key properties of 2-[(3E)-4-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-yl]imidazo[1,5-a]pyridin-3-one?
2-[(3E)-4-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-yl]imidazo[1,5-a]pyridin-3-one has a molecular weight of 321.38 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-4-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-yl]imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 166079240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).