3-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide

C19H21ClN4O3S2 — CID 24572638

IUPAC3-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2nnc(SC(C)C(=O)c3cccc(Cl)c3)n2c1
InChIInChI=1S/C19H21ClN4O3S2/c1-4-23(5-2)29(26,27)16-9-10-17-21-22-19(24(17)12-16)28-13(3)18(25)14-7-6-8-15(20)11-14/h6-13H,4-5H2,1-3H3
InChIKeyGVRKBERJQZJPHI-UHFFFAOYSA-N
MW452.99 g/mol
LogP3.78
Rot. Bonds8

About 3-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide

3-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide (PubChem CID 24572638) has the molecular formula C19H21ClN4O3S2 and a molecular weight of 452.99 g/mol. Its IUPAC name is 3-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide.

Molecular Properties

Compound Name3-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
PubChem CID24572638
Molecular FormulaC19H21ClN4O3S2
Molecular Weight452.99 g/mol
Exact Mass452.07
IUPAC Name3-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2nnc(SC(C)C(=O)c3cccc(Cl)c3)n2c1
InChIInChI=1S/C19H21ClN4O3S2/c1-4-23(5-2)29(26,27)16-9-10-17-21-22-19(24(17)12-16)28-13(3)18(25)14-7-6-8-15(20)11-14/h6-13H,4-5H2,1-3H3
InChIKeyGVRKBERJQZJPHI-UHFFFAOYSA-N
XLogP3.78
TPSA84.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The IUPAC name of 3-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide (CID 24572638) is 3-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide.
What is the SMILES notation for 3-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The canonical SMILES for 3-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2nnc(SC(C)C(=O)c3cccc(Cl)c3)n2c1.
What is the InChIKey of 3-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The InChIKey is GVRKBERJQZJPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3S2/c1-4-23(5-2)29(26,27)16-9-10-17-21-22-19(24(17)12-16)28-13(3)18(25)14-7-6-8-15(20)11-14/h6-13H,4-5H2,1-3H3.
What are the key properties of 3-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
3-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide has a molecular weight of 452.99 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide is sourced from PubChem (CID 24572638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).