3-acetyl-1-phenyl-5-propan-2-yl-2,5-dihydro-1,2,4-triazin-6-one

C14H17N3O2 — CID 540526

IUPAC3-acetyl-1-phenyl-5-propan-2-yl-2,5-dihydro-1,2,4-triazin-6-one
SMILESCC(=O)C1=NC(C(C)C)C(=O)N(c2ccccc2)N1
InChIInChI=1S/C14H17N3O2/c1-9(2)12-14(19)17(11-7-5-4-6-8-11)16-13(15-12)10(3)18/h4-9,12H,1-3H3,(H,15,16)
InChIKeyNFURUSJCTMJSOL-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.55
Rot. Bonds3

About 3-acetyl-1-phenyl-5-propan-2-yl-2,5-dihydro-1,2,4-triazin-6-one

3-acetyl-1-phenyl-5-propan-2-yl-2,5-dihydro-1,2,4-triazin-6-one (PubChem CID 540526) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-acetyl-1-phenyl-5-propan-2-yl-2,5-dihydro-1,2,4-triazin-6-one.

Molecular Properties

Compound Name3-acetyl-1-phenyl-5-propan-2-yl-2,5-dihydro-1,2,4-triazin-6-one
PubChem CID540526
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-acetyl-1-phenyl-5-propan-2-yl-2,5-dihydro-1,2,4-triazin-6-one
SMILESCC(=O)C1=NC(C(C)C)C(=O)N(c2ccccc2)N1
InChIInChI=1S/C14H17N3O2/c1-9(2)12-14(19)17(11-7-5-4-6-8-11)16-13(15-12)10(3)18/h4-9,12H,1-3H3,(H,15,16)
InChIKeyNFURUSJCTMJSOL-UHFFFAOYSA-N
XLogP1.55
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetyl-1-(4-methoxyphenyl)-5-propan-2-yl-2,5-dihydro-1,2,4-triazin-6-one
CID 540549
3-acetyl-1-(4-bromophenyl)-5-phenyl-2,5-dihydro-1,2,4-triazin-6-one
CID 540852
(5R)-N-[(2R)-1-methoxypropan-2-yl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
CID 39900316
5-benzyl-N,N-dimethyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
CID 171365061
N-[2-(diethylamino)ethyl]-5-methyl-N-(2-methylpropyl)-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
CID 60557061
(5R)-5-methyl-6-oxo-1-phenyl-N-[(2S)-1-pyrazol-1-ylpropan-2-yl]-2,5-dihydro-1,2,4-triazine-3-carboxamide
CID 94663985
5-methyl-3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one
CID 71876318
(5R)-5-methyl-6-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
CID 99782938
(5S)-5-methyl-N-(5-methyl-1,3-thiazol-2-yl)-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
CID 94080300
3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one
CID 55990598
(5S)-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
CID 98800788
[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxylate
CID 55827323

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-phenyl-5-propan-2-yl-2,5-dihydro-1,2,4-triazin-6-one?
The IUPAC name of 3-acetyl-1-phenyl-5-propan-2-yl-2,5-dihydro-1,2,4-triazin-6-one (CID 540526) is 3-acetyl-1-phenyl-5-propan-2-yl-2,5-dihydro-1,2,4-triazin-6-one.
What is the SMILES notation for 3-acetyl-1-phenyl-5-propan-2-yl-2,5-dihydro-1,2,4-triazin-6-one?
The canonical SMILES for 3-acetyl-1-phenyl-5-propan-2-yl-2,5-dihydro-1,2,4-triazin-6-one is CC(=O)C1=NC(C(C)C)C(=O)N(c2ccccc2)N1.
What is the InChIKey of 3-acetyl-1-phenyl-5-propan-2-yl-2,5-dihydro-1,2,4-triazin-6-one?
The InChIKey is NFURUSJCTMJSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-9(2)12-14(19)17(11-7-5-4-6-8-11)16-13(15-12)10(3)18/h4-9,12H,1-3H3,(H,15,16).
What are the key properties of 3-acetyl-1-phenyl-5-propan-2-yl-2,5-dihydro-1,2,4-triazin-6-one?
3-acetyl-1-phenyl-5-propan-2-yl-2,5-dihydro-1,2,4-triazin-6-one has a molecular weight of 259.31 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-phenyl-5-propan-2-yl-2,5-dihydro-1,2,4-triazin-6-one is sourced from PubChem (CID 540526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).