1-[1-[5-(1-fluoroethenyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methyl-4-(methylideneamino)pyridin-2-one

C14H16FN5O — CID 123467167

IUPAC1-[1-[5-(1-fluoroethenyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methyl-4-(methylideneamino)pyridin-2-one
SMILESC=Nc1ccn(C(C)c2nnc(C(=C)F)n2C)c(=O)c1C
InChIInChI=1S/C14H16FN5O/c1-8-11(16-4)6-7-20(14(8)21)10(3)13-18-17-12(9(2)15)19(13)5/h6-7,10H,2,4H2,1,3,5H3
InChIKeyMTBWXGDDHHACMU-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.17
Rot. Bonds4

About 1-[1-[5-(1-fluoroethenyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methyl-4-(methylideneamino)pyridin-2-one

1-[1-[5-(1-fluoroethenyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methyl-4-(methylideneamino)pyridin-2-one (PubChem CID 123467167) has the molecular formula C14H16FN5O and a molecular weight of 289.31 g/mol. Its IUPAC name is 1-[1-[5-(1-fluoroethenyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methyl-4-(methylideneamino)pyridin-2-one.

Molecular Properties

Compound Name1-[1-[5-(1-fluoroethenyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methyl-4-(methylideneamino)pyridin-2-one
PubChem CID123467167
Molecular FormulaC14H16FN5O
Molecular Weight289.31 g/mol
Exact Mass289.13
IUPAC Name1-[1-[5-(1-fluoroethenyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methyl-4-(methylideneamino)pyridin-2-one
SMILESC=Nc1ccn(C(C)c2nnc(C(=C)F)n2C)c(=O)c1C
InChIInChI=1S/C14H16FN5O/c1-8-11(16-4)6-7-20(14(8)21)10(3)13-18-17-12(9(2)15)19(13)5/h6-7,10H,2,4H2,1,3,5H3
InChIKeyMTBWXGDDHHACMU-UHFFFAOYSA-N
XLogP2.17
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2(1H)-one
CID 72883395
1-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(trifluoromethyl)pyridin-2(1H)-one
CID 72862897
1-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2(1H)-one
CID 72865575
1-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-3-(trifluoromethyl)pyridin-2(1H)-one
CID 72886344
1-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2-one
CID 84600742
1-[(4-Ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-fluoropyridin-2-one
CID 99831478
1-[(5-Ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyridin-2-one
CID 132373237
4-[(9-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile
CID 47138414
2-[(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 53571065
9-methyl-2-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 53574847
2-chloro-3-{[[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino]methyl}-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
CID 56723133
2-[[1-(4-Methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 62671072

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-(1-fluoroethenyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methyl-4-(methylideneamino)pyridin-2-one?
The IUPAC name of 1-[1-[5-(1-fluoroethenyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methyl-4-(methylideneamino)pyridin-2-one (CID 123467167) is 1-[1-[5-(1-fluoroethenyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methyl-4-(methylideneamino)pyridin-2-one.
What is the SMILES notation for 1-[1-[5-(1-fluoroethenyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methyl-4-(methylideneamino)pyridin-2-one?
The canonical SMILES for 1-[1-[5-(1-fluoroethenyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methyl-4-(methylideneamino)pyridin-2-one is C=Nc1ccn(C(C)c2nnc(C(=C)F)n2C)c(=O)c1C.
What is the InChIKey of 1-[1-[5-(1-fluoroethenyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methyl-4-(methylideneamino)pyridin-2-one?
The InChIKey is MTBWXGDDHHACMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN5O/c1-8-11(16-4)6-7-20(14(8)21)10(3)13-18-17-12(9(2)15)19(13)5/h6-7,10H,2,4H2,1,3,5H3.
What are the key properties of 1-[1-[5-(1-fluoroethenyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methyl-4-(methylideneamino)pyridin-2-one?
1-[1-[5-(1-fluoroethenyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methyl-4-(methylideneamino)pyridin-2-one has a molecular weight of 289.31 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-(1-fluoroethenyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methyl-4-(methylideneamino)pyridin-2-one is sourced from PubChem (CID 123467167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).