3-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,4-dihydro-1,2,4-triazol-5-one

C16H18N4O2 — CID 156584056

IUPAC3-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=C(CCc1n[nH]c(=O)[nH]1)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C16H18N4O2/c21-15(7-6-14-17-16(22)19-18-14)20-10-8-13(9-11-20)12-4-2-1-3-5-12/h1-5,8H,6-7,9-11H2,(H2,17,18,19,22)
InChIKeyVPNAUZZYGQTYSD-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.35
Rot. Bonds4

About 3-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 156584056) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 3-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID156584056
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name3-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=C(CCc1n[nH]c(=O)[nH]1)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C16H18N4O2/c21-15(7-6-14-17-16(22)19-18-14)20-10-8-13(9-11-20)12-4-2-1-3-5-12/h1-5,8H,6-7,9-11H2,(H2,17,18,19,22)
InChIKeyVPNAUZZYGQTYSD-UHFFFAOYSA-N
XLogP1.35
TPSA81.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

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Related Compounds

2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 137289756
3-(1H-indol-3-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 2524334
4-methyl-2-morpholin-4-yl-5-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1H-pyrimidin-6-one
CID 135903795
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] acetate
CID 140988563
4-(2-methyl-1H-indol-3-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 10316372
3-(4,5-diphenyl-1,3-oxazol-2-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 18271632
2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135717587
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2-phenoxyacetate
CID 9018269
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8578167
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 38168513
4-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23994369
3-amino-3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 64685858

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 156584056) is 3-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,4-dihydro-1,2,4-triazol-5-one is O=C(CCc1n[nH]c(=O)[nH]1)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of 3-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is VPNAUZZYGQTYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c21-15(7-6-14-17-16(22)19-18-14)20-10-8-13(9-11-20)12-4-2-1-3-5-12/h1-5,8H,6-7,9-11H2,(H2,17,18,19,22).
What are the key properties of 3-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 298.35 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 156584056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).