N-(1,3-benzodioxol-5-yl)-2-[(6S)-2-methylsulfanyl-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetamide

C14H13N5O4S — CID 135924978

IUPACN-(1,3-benzodioxol-5-yl)-2-[(6S)-2-methylsulfanyl-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetamide
SMILESCSc1nc2n(n1)[C@@H](CC(=O)Nc1ccc3c(c1)OCO3)C(=O)N2
InChIInChI=1S/C14H13N5O4S/c1-24-14-17-13-16-12(21)8(19(13)18-14)5-11(20)15-7-2-3-9-10(4-7)23-6-22-9/h2-4,8H,5-6H2,1H3,(H,15,20)(H,16,17,18,21)/t8-/m0/s1
InChIKeyUCFVIBCVNGORLL-QMMMGPOBSA-N
MW347.36 g/mol
LogP1.25
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-[(6S)-2-methylsulfanyl-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(6S)-2-methylsulfanyl-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetamide (PubChem CID 135924978) has the molecular formula C14H13N5O4S and a molecular weight of 347.36 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(6S)-2-methylsulfanyl-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(6S)-2-methylsulfanyl-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetamide
PubChem CID135924978
Molecular FormulaC14H13N5O4S
Molecular Weight347.36 g/mol
Exact Mass347.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(6S)-2-methylsulfanyl-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetamide
SMILESCSc1nc2n(n1)[C@@H](CC(=O)Nc1ccc3c(c1)OCO3)C(=O)N2
InChIInChI=1S/C14H13N5O4S/c1-24-14-17-13-16-12(21)8(19(13)18-14)5-11(20)15-7-2-3-9-10(4-7)23-6-22-9/h2-4,8H,5-6H2,1H3,(H,15,20)(H,16,17,18,21)/t8-/m0/s1
InChIKeyUCFVIBCVNGORLL-QMMMGPOBSA-N
XLogP1.25
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetamide
CID 135650071
2-(2-benzylsulfanyl-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl)-N-(4-fluorophenyl)acetamide
CID 135629927
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 8700974
N-(3-chloro-4-methylphenyl)-2-(2-methyl-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl)acetamide
CID 135649906
N-(3-chloro-4-fluorophenyl)-2-[(6R)-2-ethyl-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetamide
CID 135950700
N-(3,4-difluorophenyl)-2-[2-(4-methylphenyl)-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetamide
CID 135993921
(7R)-7-(1,3-benzodioxol-5-yl)-5-methyl-2-methylsulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135894840
N-(4-acetylphenyl)-2-[(6R)-2-methyl-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetamide
CID 135925036
N-(3,4-dichlorophenyl)-2-[(6S)-2-(4-methylphenyl)-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetamide
CID 135902882
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3R)-6-(methoxymethyl)-2-oxo-7-phenyl-1,3-dihydroimidazo[2,1-e]pyrazol-3-yl]acetamide
CID 136768488
2-[(6R)-2-(4-chlorophenyl)-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]-N-(3,4-dimethylphenyl)acetamide
CID 135878642
N-(4-acetamidophenyl)-2-(5-oxo-2-phenyl-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl)acetamide
CID 135649956

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(6S)-2-methylsulfanyl-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(6S)-2-methylsulfanyl-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetamide (CID 135924978) is N-(1,3-benzodioxol-5-yl)-2-[(6S)-2-methylsulfanyl-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(6S)-2-methylsulfanyl-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(6S)-2-methylsulfanyl-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetamide is CSc1nc2n(n1)[C@@H](CC(=O)Nc1ccc3c(c1)OCO3)C(=O)N2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(6S)-2-methylsulfanyl-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetamide?
The InChIKey is UCFVIBCVNGORLL-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H13N5O4S/c1-24-14-17-13-16-12(21)8(19(13)18-14)5-11(20)15-7-2-3-9-10(4-7)23-6-22-9/h2-4,8H,5-6H2,1H3,(H,15,20)(H,16,17,18,21)/t8-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(6S)-2-methylsulfanyl-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(6S)-2-methylsulfanyl-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetamide has a molecular weight of 347.36 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(6S)-2-methylsulfanyl-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetamide is sourced from PubChem (CID 135924978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).