2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]-N-prop-2-enylacetamide

C16H16FN5O3 — CID 16898179

IUPAC2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)Cn1nc2n(c(=O)c1=O)CCN2c1ccc(F)cc1
InChIInChI=1S/C16H16FN5O3/c1-2-7-18-13(23)10-22-15(25)14(24)21-9-8-20(16(21)19-22)12-5-3-11(17)4-6-12/h2-6H,1,7-10H2,(H,18,23)
InChIKeyWNDPONKBOPMXKX-UHFFFAOYSA-N
MW345.33 g/mol
LogP-0.00
Rot. Bonds5

About 2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]-N-prop-2-enylacetamide

2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]-N-prop-2-enylacetamide (PubChem CID 16898179) has the molecular formula C16H16FN5O3 and a molecular weight of 345.33 g/mol. Its IUPAC name is 2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]-N-prop-2-enylacetamide
PubChem CID16898179
Molecular FormulaC16H16FN5O3
Molecular Weight345.33 g/mol
Exact Mass345.12
IUPAC Name2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)Cn1nc2n(c(=O)c1=O)CCN2c1ccc(F)cc1
InChIInChI=1S/C16H16FN5O3/c1-2-7-18-13(23)10-22-15(25)14(24)21-9-8-20(16(21)19-22)12-5-3-11(17)4-6-12/h2-6H,1,7-10H2,(H,18,23)
InChIKeyWNDPONKBOPMXKX-UHFFFAOYSA-N
XLogP-0.00
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]-N-prop-2-enylacetamide (CID 16898179) is 2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]-N-prop-2-enylacetamide is C=CCNC(=O)Cn1nc2n(c(=O)c1=O)CCN2c1ccc(F)cc1.
What is the InChIKey of 2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]-N-prop-2-enylacetamide?
The InChIKey is WNDPONKBOPMXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O3/c1-2-7-18-13(23)10-22-15(25)14(24)21-9-8-20(16(21)19-22)12-5-3-11(17)4-6-12/h2-6H,1,7-10H2,(H,18,23).
What are the key properties of 2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]-N-prop-2-enylacetamide?
2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]-N-prop-2-enylacetamide has a molecular weight of 345.33 g/mol, XLogP of -0.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 16898179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).