N,N-diethyl-2-(morpholin-4-ylmethyl)-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide

C15H23N5O3S2 — CID 24587317

IUPACN,N-diethyl-2-(morpholin-4-ylmethyl)-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2nn(CN3CCOCC3)c(=S)n2c1
InChIInChI=1S/C15H23N5O3S2/c1-3-18(4-2)25(21,22)13-5-6-14-16-20(15(24)19(14)11-13)12-17-7-9-23-10-8-17/h5-6,11H,3-4,7-10,12H2,1-2H3
InChIKeyQMHCXTOMIYMPNJ-UHFFFAOYSA-N
MW385.52 g/mol
LogP1.19
Rot. Bonds6

About N,N-diethyl-2-(morpholin-4-ylmethyl)-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide

N,N-diethyl-2-(morpholin-4-ylmethyl)-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide (PubChem CID 24587317) has the molecular formula C15H23N5O3S2 and a molecular weight of 385.52 g/mol. Its IUPAC name is N,N-diethyl-2-(morpholin-4-ylmethyl)-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-2-(morpholin-4-ylmethyl)-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
PubChem CID24587317
Molecular FormulaC15H23N5O3S2
Molecular Weight385.52 g/mol
Exact Mass385.12
IUPAC NameN,N-diethyl-2-(morpholin-4-ylmethyl)-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2nn(CN3CCOCC3)c(=S)n2c1
InChIInChI=1S/C15H23N5O3S2/c1-3-18(4-2)25(21,22)13-5-6-14-16-20(15(24)19(14)11-13)12-17-7-9-23-10-8-17/h5-6,11H,3-4,7-10,12H2,1-2H3
InChIKeyQMHCXTOMIYMPNJ-UHFFFAOYSA-N
XLogP1.19
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(morpholin-4-ylmethyl)-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The IUPAC name of N,N-diethyl-2-(morpholin-4-ylmethyl)-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide (CID 24587317) is N,N-diethyl-2-(morpholin-4-ylmethyl)-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide.
What is the SMILES notation for N,N-diethyl-2-(morpholin-4-ylmethyl)-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The canonical SMILES for N,N-diethyl-2-(morpholin-4-ylmethyl)-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2nn(CN3CCOCC3)c(=S)n2c1.
What is the InChIKey of N,N-diethyl-2-(morpholin-4-ylmethyl)-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The InChIKey is QMHCXTOMIYMPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O3S2/c1-3-18(4-2)25(21,22)13-5-6-14-16-20(15(24)19(14)11-13)12-17-7-9-23-10-8-17/h5-6,11H,3-4,7-10,12H2,1-2H3.
What are the key properties of N,N-diethyl-2-(morpholin-4-ylmethyl)-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
N,N-diethyl-2-(morpholin-4-ylmethyl)-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide has a molecular weight of 385.52 g/mol, XLogP of 1.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(morpholin-4-ylmethyl)-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide is sourced from PubChem (CID 24587317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).