(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

C16H15F3N4O3S — CID 26182507

IUPAC(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
SMILESCC1(C)C(=O)NC(=S)N2C(=O)C[C@H](C(=O)Nc3ccccc3C(F)(F)F)N21
InChIInChI=1S/C16H15F3N4O3S/c1-15(2)13(26)21-14(27)22-11(24)7-10(23(15)22)12(25)20-9-6-4-3-5-8(9)16(17,18)19/h3-6,10H,7H2,1-2H3,(H,20,25)(H,21,26,27)/t10-/m1/s1
InChIKeyBXUSJUSRWVVWBN-SNVBAGLBSA-N
MW400.38 g/mol
LogP1.66
Rot. Bonds2

About (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

(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 (PubChem CID 26182507) has the molecular formula C16H15F3N4O3S and a molecular weight of 400.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID26182507
Molecular FormulaC16H15F3N4O3S
Molecular Weight400.38 g/mol
Exact Mass400.08
IUPAC Name(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
SMILESCC1(C)C(=O)NC(=S)N2C(=O)C[C@H](C(=O)Nc3ccccc3C(F)(F)F)N21
InChIInChI=1S/C16H15F3N4O3S/c1-15(2)13(26)21-14(27)22-11(24)7-10(23(15)22)12(25)20-9-6-4-3-5-8(9)16(17,18)19/h3-6,10H,7H2,1-2H3,(H,20,25)(H,21,26,27)/t10-/m1/s1
InChIKeyBXUSJUSRWVVWBN-SNVBAGLBSA-N
XLogP1.66
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 51.66
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)-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)-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
4,4-dimethyl-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]imidazolidine-1-carboxamide
CID 134115904
2,2-dimethyl-3-[[2-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 64837457
3-methyl-5-oxo-2-phenyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135654484
methyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 110754577
1-acetyl-N-[2-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 6470827
1-(2-ethylphenyl)-5-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 45020940
(3R,4S)-4-(3,5-dimethylphenyl)-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134411830
1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
CID 5111630
(1R,6R)-6-[[2-(trifluoromethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 897574

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)C(=O)NC(=S)N2C(=O)C[C@H](C(=O)Nc3ccccc3C(F)(F)F)N21.
What is the InChIKey of (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?
The InChIKey is BXUSJUSRWVVWBN-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H15F3N4O3S/c1-15(2)13(26)21-14(27)22-11(24)7-10(23(15)22)12(25)20-9-6-4-3-5-8(9)16(17,18)19/h3-6,10H,7H2,1-2H3,(H,20,25)(H,21,26,27)/t10-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 400.38 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 26182507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).