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

C16H18N4O3S — CID 27518736

IUPAC(6R)-4,4-dimethyl-N-(2-methylphenyl)-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide
SMILESCc1ccccc1NC(=O)[C@H]1CC(=O)N2C(=S)NC(=O)C(C)(C)N12
InChIInChI=1S/C16H18N4O3S/c1-9-6-4-5-7-10(9)17-13(22)11-8-12(21)19-15(24)18-14(23)16(2,3)20(11)19/h4-7,11H,8H2,1-3H3,(H,17,22)(H,18,23,24)/t11-/m1/s1
InChIKeyOXPFDZBKXLUFBX-LLVKDONJSA-N
MW346.41 g/mol
LogP0.94
Rot. Bonds2

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

(6R)-4,4-dimethyl-N-(2-methylphenyl)-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide (PubChem CID 27518736) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is (6R)-4,4-dimethyl-N-(2-methylphenyl)-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound Name(6R)-4,4-dimethyl-N-(2-methylphenyl)-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide
PubChem CID27518736
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name(6R)-4,4-dimethyl-N-(2-methylphenyl)-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide
SMILESCc1ccccc1NC(=O)[C@H]1CC(=O)N2C(=S)NC(=O)C(C)(C)N12
InChIInChI=1S/C16H18N4O3S/c1-9-6-4-5-7-10(9)17-13(22)11-8-12(21)19-15(24)18-14(23)16(2,3)20(11)19/h4-7,11H,8H2,1-3H3,(H,17,22)(H,18,23,24)/t11-/m1/s1
InChIKeyOXPFDZBKXLUFBX-LLVKDONJSA-N
XLogP0.94
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 50.94
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-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
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
(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)-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
2,2-dimethyl-N-(2-methylphenyl)-5-oxooxolane-3-carboxamide
CID 2942110
(7R)-2-methyl-N-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135783474
(1S,6S)-3,4-dimethyl-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 842157
(2R)-1-(3,4-dimethylphenyl)sulfonyl-N-(2-methylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 93072389
1-benzyl-N-(2-methylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 110387638
(3S)-1-(2,6-dimethylphenyl)-N-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056489

Frequently Asked Questions

What is the IUPAC name of (6R)-4,4-dimethyl-N-(2-methylphenyl)-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide?
The IUPAC name of (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) is (6R)-4,4-dimethyl-N-(2-methylphenyl)-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for (6R)-4,4-dimethyl-N-(2-methylphenyl)-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide?
The canonical SMILES for (6R)-4,4-dimethyl-N-(2-methylphenyl)-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide is Cc1ccccc1NC(=O)[C@H]1CC(=O)N2C(=S)NC(=O)C(C)(C)N12.
What is the InChIKey of (6R)-4,4-dimethyl-N-(2-methylphenyl)-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide?
The InChIKey is OXPFDZBKXLUFBX-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-9-6-4-5-7-10(9)17-13(22)11-8-12(21)19-15(24)18-14(23)16(2,3)20(11)19/h4-7,11H,8H2,1-3H3,(H,17,22)(H,18,23,24)/t11-/m1/s1.
What are the key properties of (6R)-4,4-dimethyl-N-(2-methylphenyl)-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide?
(6R)-4,4-dimethyl-N-(2-methylphenyl)-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 0.94, 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-N-(2-methylphenyl)-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 27518736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).