1-(1,3-benzodioxol-5-yl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide

C16H17N5O4S — CID 108733164

IUPAC1-(1,3-benzodioxol-5-yl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCCSc1n[nH]c(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)n1
InChIInChI=1S/C16H17N5O4S/c1-2-26-16-18-15(19-20-16)17-14(23)9-5-13(22)21(7-9)10-3-4-11-12(6-10)25-8-24-11/h3-4,6,9H,2,5,7-8H2,1H3,(H2,17,18,19,20,23)
InChIKeyGHQGAIUJZFWUHE-UHFFFAOYSA-N
MW375.41 g/mol
LogP1.64
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide

1-(1,3-benzodioxol-5-yl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 108733164) has the molecular formula C16H17N5O4S and a molecular weight of 375.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID108733164
Molecular FormulaC16H17N5O4S
Molecular Weight375.41 g/mol
Exact Mass375.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCCSc1n[nH]c(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)n1
InChIInChI=1S/C16H17N5O4S/c1-2-26-16-18-15(19-20-16)17-14(23)9-5-13(22)21(7-9)10-3-4-11-12(6-10)25-8-24-11/h3-4,6,9H,2,5,7-8H2,1H3,(H2,17,18,19,20,23)
InChIKeyGHQGAIUJZFWUHE-UHFFFAOYSA-N
XLogP1.64
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 108743602
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108810536
1-(1,3-benzodioxol-5-yl)-N-(4-ethylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43060382
1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,6-trichlorophenyl)pyrrolidine-3-carboxamide
CID 108791355
1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide
CID 75366107
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2458926
1-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 108803813
1-(1,3-benzodioxol-5-yl)-N-(4-butylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791224
1-(1,3-benzodioxol-5-yl)-5-oxo-N-pentylpyrrolidine-3-carboxamide
CID 84503542
[4-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] thiocyanate
CID 108791305
1-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 84503527
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide
CID 42654321

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide (CID 108733164) is 1-(1,3-benzodioxol-5-yl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide is CCSc1n[nH]c(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)n1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is GHQGAIUJZFWUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4S/c1-2-26-16-18-15(19-20-16)17-14(23)9-5-13(22)21(7-9)10-3-4-11-12(6-10)25-8-24-11/h3-4,6,9H,2,5,7-8H2,1H3,(H2,17,18,19,20,23).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 375.41 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 108733164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).