N-(1,3-benzodioxol-5-yl)-2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

C18H12ClN5O3S — CID 44753343

IUPACN-(1,3-benzodioxol-5-yl)-2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc2c(n1)[nH]c1ccc(Cl)cc12)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H12ClN5O3S/c19-9-1-3-12-11(5-9)16-17(21-12)22-18(24-23-16)28-7-15(25)20-10-2-4-13-14(6-10)27-8-26-13/h1-6H,7-8H2,(H,20,25)(H,21,22,24)
InChIKeyFSHHHRVLLWKOHT-UHFFFAOYSA-N
MW413.85 g/mol
LogP3.62
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (PubChem CID 44753343) has the molecular formula C18H12ClN5O3S and a molecular weight of 413.85 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
PubChem CID44753343
Molecular FormulaC18H12ClN5O3S
Molecular Weight413.85 g/mol
Exact Mass413.03
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc2c(n1)[nH]c1ccc(Cl)cc12)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H12ClN5O3S/c19-9-1-3-12-11(5-9)16-17(21-12)22-18(24-23-16)28-7-15(25)20-10-2-4-13-14(6-10)27-8-26-13/h1-6H,7-8H2,(H,20,25)(H,21,22,24)
InChIKeyFSHHHRVLLWKOHT-UHFFFAOYSA-N
XLogP3.62
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.85
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 6411063
2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 43813293
2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 6404400
N-(3-fluoro-4-methylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6413845
N-(1,3-benzodioxol-5-yl)-2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 6402772
N-(1,3-benzodioxol-5-yl)-2-(8-chloropyrazolo[1,5-c]quinazolin-5-yl)sulfanylacetamide
CID 38112602
N-(1,3-benzodioxol-5-yl)-2-[(7-methyl-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]acetamide
CID 137442059
N-(2-chlorophenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813210
N-(1,3-benzodioxol-5-yl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568593
N-(3,5-dimethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 8917103
N-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-methylanilino)acetamide
CID 26439030
N-(1,3-benzodioxol-5-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4823242

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (CID 44753343) is N-(1,3-benzodioxol-5-yl)-2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is O=C(CSc1nnc2c(n1)[nH]c1ccc(Cl)cc12)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The InChIKey is FSHHHRVLLWKOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN5O3S/c19-9-1-3-12-11(5-9)16-17(21-12)22-18(24-23-16)28-7-15(25)20-10-2-4-13-14(6-10)27-8-26-13/h1-6H,7-8H2,(H,20,25)(H,21,22,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide has a molecular weight of 413.85 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 44753343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).