6-(4-fluorophenyl)-3-prop-2-ynyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione

C13H9FN4O2 — CID 39349966

IUPAC6-(4-fluorophenyl)-3-prop-2-ynyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione
SMILESC#CCn1c(=O)nc2n1C(=O)N(c1ccc(F)cc1)C2
InChIInChI=1S/C13H9FN4O2/c1-2-7-17-12(19)15-11-8-16(13(20)18(11)17)10-5-3-9(14)4-6-10/h1,3-6H,7-8H2
InChIKeyYDXJJXINAHOXQA-UHFFFAOYSA-N
MW272.24 g/mol
LogP0.81
Rot. Bonds2

About 6-(4-fluorophenyl)-3-prop-2-ynyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione

6-(4-fluorophenyl)-3-prop-2-ynyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione (PubChem CID 39349966) has the molecular formula C13H9FN4O2 and a molecular weight of 272.24 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-3-prop-2-ynyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione.

Molecular Properties

Compound Name6-(4-fluorophenyl)-3-prop-2-ynyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione
PubChem CID39349966
Molecular FormulaC13H9FN4O2
Molecular Weight272.24 g/mol
Exact Mass272.07
IUPAC Name6-(4-fluorophenyl)-3-prop-2-ynyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione
SMILESC#CCn1c(=O)nc2n1C(=O)N(c1ccc(F)cc1)C2
InChIInChI=1S/C13H9FN4O2/c1-2-7-17-12(19)15-11-8-16(13(20)18(11)17)10-5-3-9(14)4-6-10/h1,3-6H,7-8H2
InChIKeyYDXJJXINAHOXQA-UHFFFAOYSA-N
XLogP0.81
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(4-methoxyphenyl)-3-prop-2-ynyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione
CID 39337508
2-[6-(4-methoxyphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetonitrile
CID 39347906
6-(4-fluorophenyl)-3-[2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl]-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione
CID 51054335
6-(4-chlorophenyl)-3-ethyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione
CID 45492457
6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione
CID 16767049
N-[(3,5-difluorophenyl)methyl]-2-(2,5-dioxo-6-phenyl-7H-imidazo[1,5-b][1,2,4]triazol-3-yl)acetamide
CID 51049188
2-[6-(4-chlorophenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 51052499
6-(4-fluorophenyl)-3,7-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dione
CID 16767050
6-(3-methoxyphenyl)-3-(2-oxopropyl)-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione
CID 45496212
methyl 2-[6-(3-methylphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate
CID 39337051
6-(4-fluorophenyl)-2-methyl-7H-imidazo[5,1-c][1,2,4]triazole-3,5-dione
CID 50947812
6-(3-methoxyphenyl)-3-(3-methylbutyl)-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione
CID 52897925

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-3-prop-2-ynyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione?
The IUPAC name of 6-(4-fluorophenyl)-3-prop-2-ynyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione (CID 39349966) is 6-(4-fluorophenyl)-3-prop-2-ynyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione.
What is the SMILES notation for 6-(4-fluorophenyl)-3-prop-2-ynyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione?
The canonical SMILES for 6-(4-fluorophenyl)-3-prop-2-ynyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione is C#CCn1c(=O)nc2n1C(=O)N(c1ccc(F)cc1)C2.
What is the InChIKey of 6-(4-fluorophenyl)-3-prop-2-ynyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione?
The InChIKey is YDXJJXINAHOXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN4O2/c1-2-7-17-12(19)15-11-8-16(13(20)18(11)17)10-5-3-9(14)4-6-10/h1,3-6H,7-8H2.
What are the key properties of 6-(4-fluorophenyl)-3-prop-2-ynyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione?
6-(4-fluorophenyl)-3-prop-2-ynyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione has a molecular weight of 272.24 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-3-prop-2-ynyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione is sourced from PubChem (CID 39349966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).