N-(4-fluorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide

C15H15FN4O3S — CID 5303845

IUPACN-(4-fluorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide
SMILESCC1(C)C(=O)NC(=S)N2C(=O)CC(C(=O)Nc3ccc(F)cc3)N21
InChIInChI=1S/C15H15FN4O3S/c1-15(2)13(23)18-14(24)19-11(21)7-10(20(15)19)12(22)17-9-5-3-8(16)4-6-9/h3-6,10H,7H2,1-2H3,(H,17,22)(H,18,23,24)
InChIKeyYERIAVXDTGDSJD-UHFFFAOYSA-N
MW350.38 g/mol
LogP0.78
Rot. Bonds2

About N-(4-fluorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide

N-(4-fluorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide (PubChem CID 5303845) has the molecular formula C15H15FN4O3S and a molecular weight of 350.38 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide
PubChem CID5303845
Molecular FormulaC15H15FN4O3S
Molecular Weight350.38 g/mol
Exact Mass350.08
IUPAC NameN-(4-fluorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide
SMILESCC1(C)C(=O)NC(=S)N2C(=O)CC(C(=O)Nc3ccc(F)cc3)N21
InChIInChI=1S/C15H15FN4O3S/c1-15(2)13(23)18-14(24)19-11(21)7-10(20(15)19)12(22)17-9-5-3-8(16)4-6-9/h3-6,10H,7H2,1-2H3,(H,17,22)(H,18,23,24)
InChIKeyYERIAVXDTGDSJD-UHFFFAOYSA-N
XLogP0.78
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6R)-N-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide
CID 41090829
N-(4-ethoxyphenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide
CID 5303743
(6R)-N-(3,5-dichlorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide
CID 7358852
(6R)-4,4-dimethyl-N-(4-methyl-3-nitrophenyl)-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide
CID 27521592
(6R)-4,4-dimethyl-N-(2-methylphenyl)-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide
CID 27518736
(6R)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide
CID 26182507
(6S)-4,4-dimethyl-N-(2-methyl-5-nitrophenyl)-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide
CID 41385215
2,2-difluoro-N-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 144539030
(1R,6R)-6-[(4-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 802021
(2S)-1-N,2-N-bis(4-fluorophenyl)-3-methylidenecyclopropane-1,2-dicarboxamide
CID 21177965
N-(4-fluorophenyl)cyclopropanecarboxamide
CID 532027
N-(4-ethylphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 110373944

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide (CID 5303845) is N-(4-fluorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide is CC1(C)C(=O)NC(=S)N2C(=O)CC(C(=O)Nc3ccc(F)cc3)N21.
What is the InChIKey of N-(4-fluorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide?
The InChIKey is YERIAVXDTGDSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O3S/c1-15(2)13(23)18-14(24)19-11(21)7-10(20(15)19)12(22)17-9-5-3-8(16)4-6-9/h3-6,10H,7H2,1-2H3,(H,17,22)(H,18,23,24).
What are the key properties of N-(4-fluorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide?
N-(4-fluorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide has a molecular weight of 350.38 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 5303845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).