(6S)-N-(2,5-dichlorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide

C15H14Cl2N4O3S — CID 41385208

IUPAC(6S)-N-(2,5-dichlorophenyl)-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)C[C@@H](C(=O)Nc3cc(Cl)ccc3Cl)N21
InChIInChI=1S/C15H14Cl2N4O3S/c1-15(2)13(24)19-14(25)20-11(22)6-10(21(15)20)12(23)18-9-5-7(16)3-4-8(9)17/h3-5,10H,6H2,1-2H3,(H,18,23)(H,19,24,25)/t10-/m0/s1
InChIKeyRYMZDGMYCCCLQC-JTQLQIEISA-N
MW401.28 g/mol
LogP1.94
Rot. Bonds2

About (6S)-N-(2,5-dichlorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide

(6S)-N-(2,5-dichlorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide (PubChem CID 41385208) has the molecular formula C15H14Cl2N4O3S and a molecular weight of 401.28 g/mol. Its IUPAC name is (6S)-N-(2,5-dichlorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound Name(6S)-N-(2,5-dichlorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide
PubChem CID41385208
Molecular FormulaC15H14Cl2N4O3S
Molecular Weight401.28 g/mol
Exact Mass400.02
IUPAC Name(6S)-N-(2,5-dichlorophenyl)-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)C[C@@H](C(=O)Nc3cc(Cl)ccc3Cl)N21
InChIInChI=1S/C15H14Cl2N4O3S/c1-15(2)13(24)19-14(25)20-11(22)6-10(21(15)20)12(23)18-9-5-7(16)3-4-8(9)17/h3-5,10H,6H2,1-2H3,(H,18,23)(H,19,24,25)/t10-/m0/s1
InChIKeyRYMZDGMYCCCLQC-JTQLQIEISA-N
XLogP1.94
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 51.94
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)-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)-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
(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
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
(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
(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
(3S)-N-(2,5-dichlorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9400597
1-(3-chloro-4-methylphenyl)-N-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 84987956
N-(2,5-dichlorophenyl)-2,4,6-trioxo-1,3-diazinane-5-carboxamide
CID 134135917
N-(2,5-dichlorophenyl)-4-methylpyrrolidine-3-carboxamide
CID 63720795
tert-butyl 2-[2-[(2,5-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]acetate
CID 46406204
N-(2,5-dichlorophenyl)-1-methylsulfonylazetidine-3-carboxamide
CID 90513146

Frequently Asked Questions

What is the IUPAC name of (6S)-N-(2,5-dichlorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide?
The IUPAC name of (6S)-N-(2,5-dichlorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide (CID 41385208) is (6S)-N-(2,5-dichlorophenyl)-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 (6S)-N-(2,5-dichlorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide?
The canonical SMILES for (6S)-N-(2,5-dichlorophenyl)-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)C[C@@H](C(=O)Nc3cc(Cl)ccc3Cl)N21.
What is the InChIKey of (6S)-N-(2,5-dichlorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide?
The InChIKey is RYMZDGMYCCCLQC-JTQLQIEISA-N. The full InChI is InChI=1S/C15H14Cl2N4O3S/c1-15(2)13(24)19-14(25)20-11(22)6-10(21(15)20)12(23)18-9-5-7(16)3-4-8(9)17/h3-5,10H,6H2,1-2H3,(H,18,23)(H,19,24,25)/t10-/m0/s1.
What are the key properties of (6S)-N-(2,5-dichlorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide?
(6S)-N-(2,5-dichlorophenyl)-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 401.28 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-(2,5-dichlorophenyl)-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 41385208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).