N,N-diethyl-3-(pyridin-3-ylmethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole-8-sulfonamide

C19H20N6O2S2 — CID 6412575

IUPACN,N-diethyl-3-(pyridin-3-ylmethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole-8-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2[nH]c3nc(SCc4cccnc4)nnc3c2c1
InChIInChI=1S/C19H20N6O2S2/c1-3-25(4-2)29(26,27)14-7-8-16-15(10-14)17-18(21-16)22-19(24-23-17)28-12-13-6-5-9-20-11-13/h5-11H,3-4,12H2,1-2H3,(H,21,22,24)
InChIKeyNCOLUPACIWDPMW-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.22
Rot. Bonds7

About N,N-diethyl-3-(pyridin-3-ylmethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole-8-sulfonamide

N,N-diethyl-3-(pyridin-3-ylmethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole-8-sulfonamide (PubChem CID 6412575) has the molecular formula C19H20N6O2S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is N,N-diethyl-3-(pyridin-3-ylmethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole-8-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-(pyridin-3-ylmethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole-8-sulfonamide
PubChem CID6412575
Molecular FormulaC19H20N6O2S2
Molecular Weight428.54 g/mol
Exact Mass428.11
IUPAC NameN,N-diethyl-3-(pyridin-3-ylmethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole-8-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2[nH]c3nc(SCc4cccnc4)nnc3c2c1
InChIInChI=1S/C19H20N6O2S2/c1-3-25(4-2)29(26,27)14-7-8-16-15(10-14)17-18(21-16)22-19(24-23-17)28-12-13-6-5-9-20-11-13/h5-11H,3-4,12H2,1-2H3,(H,21,22,24)
InChIKeyNCOLUPACIWDPMW-UHFFFAOYSA-N
XLogP3.22
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-(pyridin-3-ylmethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole-8-sulfonamide?
The IUPAC name of N,N-diethyl-3-(pyridin-3-ylmethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole-8-sulfonamide (CID 6412575) is N,N-diethyl-3-(pyridin-3-ylmethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole-8-sulfonamide.
What is the SMILES notation for N,N-diethyl-3-(pyridin-3-ylmethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole-8-sulfonamide?
The canonical SMILES for N,N-diethyl-3-(pyridin-3-ylmethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole-8-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2[nH]c3nc(SCc4cccnc4)nnc3c2c1.
What is the InChIKey of N,N-diethyl-3-(pyridin-3-ylmethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole-8-sulfonamide?
The InChIKey is NCOLUPACIWDPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S2/c1-3-25(4-2)29(26,27)14-7-8-16-15(10-14)17-18(21-16)22-19(24-23-17)28-12-13-6-5-9-20-11-13/h5-11H,3-4,12H2,1-2H3,(H,21,22,24).
What are the key properties of N,N-diethyl-3-(pyridin-3-ylmethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole-8-sulfonamide?
N,N-diethyl-3-(pyridin-3-ylmethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole-8-sulfonamide has a molecular weight of 428.54 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-(pyridin-3-ylmethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole-8-sulfonamide is sourced from PubChem (CID 6412575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).