1-[3-[(2-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one

C15H15FN4O — CID 166407055

IUPAC1-[3-[(2-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCn2c(Cc3ccccc3F)nnc2C1
InChIInChI=1S/C15H15FN4O/c1-2-15(21)19-7-8-20-13(17-18-14(20)10-19)9-11-5-3-4-6-12(11)16/h2-6H,1,7-10H2
InChIKeyYOABVQOODLBMSZ-UHFFFAOYSA-N
MW286.31 g/mol
LogP1.54
Rot. Bonds3

About 1-[3-[(2-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one

1-[3-[(2-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one (PubChem CID 166407055) has the molecular formula C15H15FN4O and a molecular weight of 286.31 g/mol. Its IUPAC name is 1-[3-[(2-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[(2-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
PubChem CID166407055
Molecular FormulaC15H15FN4O
Molecular Weight286.31 g/mol
Exact Mass286.12
IUPAC Name1-[3-[(2-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCn2c(Cc3ccccc3F)nnc2C1
InChIInChI=1S/C15H15FN4O/c1-2-15(21)19-7-8-20-13(17-18-14(20)10-19)9-11-5-3-4-6-12(11)16/h2-6H,1,7-10H2
InChIKeyYOABVQOODLBMSZ-UHFFFAOYSA-N
XLogP1.54
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(2,6-difluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpropan-1-one
CID 136554030
N-[[4-[3-[(2,3-difluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]acetamide
CID 139015590
3-[(2-fluorophenyl)methyl]-7-[(3-fluoro-2-pyridinyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 167813716
3-amino-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2-fluorophenyl)butan-1-one
CID 20628245
3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 81496498
1-[3-[(2,3-difluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-imidazol-1-yl-4-methylpentan-1-one
CID 139015596
2-(2-fluorophenyl)-1-(4-prop-2-enylpiperazin-1-yl)ethanone
CID 6468034
1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)prop-2-en-1-one;1-chloro-2-ethylbenzene
CID 177231124
2-(4-benzylphenyl)-7-prop-2-enoyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide
CID 141466244
tert-butyl 3-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 118988155
3-[(2-fluorophenyl)methyl]-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 117152945
3-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 62389506

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[(2-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one (CID 166407055) is 1-[3-[(2-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[(2-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[(2-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one is C=CC(=O)N1CCn2c(Cc3ccccc3F)nnc2C1.
What is the InChIKey of 1-[3-[(2-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?
The InChIKey is YOABVQOODLBMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O/c1-2-15(21)19-7-8-20-13(17-18-14(20)10-19)9-11-5-3-4-6-12(11)16/h2-6H,1,7-10H2.
What are the key properties of 1-[3-[(2-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?
1-[3-[(2-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one has a molecular weight of 286.31 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one is sourced from PubChem (CID 166407055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).