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

C17H20N4O4S — CID 5303743

IUPACN-(4-ethoxyphenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide
SMILESCCOc1ccc(NC(=O)C2CC(=O)N3C(=S)NC(=O)C(C)(C)N23)cc1
InChIInChI=1S/C17H20N4O4S/c1-4-25-11-7-5-10(6-8-11)18-14(23)12-9-13(22)20-16(26)19-15(24)17(2,3)21(12)20/h5-8,12H,4,9H2,1-3H3,(H,18,23)(H,19,24,26)
InChIKeyUEZKQPQVGNEOEY-UHFFFAOYSA-N
MW376.44 g/mol
LogP1.03
Rot. Bonds4

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

N-(4-ethoxyphenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide (PubChem CID 5303743) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-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-ethoxyphenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide
PubChem CID5303743
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC NameN-(4-ethoxyphenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide
SMILESCCOc1ccc(NC(=O)C2CC(=O)N3C(=S)NC(=O)C(C)(C)N23)cc1
InChIInChI=1S/C17H20N4O4S/c1-4-25-11-7-5-10(6-8-11)18-14(23)12-9-13(22)20-16(26)19-15(24)17(2,3)21(12)20/h5-8,12H,4,9H2,1-3H3,(H,18,23)(H,19,24,26)
InChIKeyUEZKQPQVGNEOEY-UHFFFAOYSA-N
XLogP1.03
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 135938182
(2S)-1-N,2-N-bis(4-ethoxyphenyl)-3-methylidenecyclopropane-1,2-dicarboxamide
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(3R)-N-(4-ethoxyphenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
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1-N-(4-chlorophenyl)-2-N-(4-ethoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109142941
(1R,2R,4S)-N-(4-ethoxyphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 839866
(1S,2S,4S)-N-(4-ethoxyphenyl)bicyclo[2.2.1]heptane-2-carboxamide
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CID 3693269
N-[4-(4-ethoxyphenoxy)phenyl]cyclopropanecarboxamide
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(3R)-1-cyclohexyl-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1084043
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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-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-ethoxyphenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide (CID 5303743) is N-(4-ethoxyphenyl)-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-ethoxyphenyl)-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-ethoxyphenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide is CCOc1ccc(NC(=O)C2CC(=O)N3C(=S)NC(=O)C(C)(C)N23)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide?
The InChIKey is UEZKQPQVGNEOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-4-25-11-7-5-10(6-8-11)18-14(23)12-9-13(22)20-16(26)19-15(24)17(2,3)21(12)20/h5-8,12H,4,9H2,1-3H3,(H,18,23)(H,19,24,26).
What are the key properties of N-(4-ethoxyphenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide?
N-(4-ethoxyphenyl)-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 376.44 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-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 5303743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).