3-cyano-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzenesulfonamide

C16H19N5O3S — CID 55766600

IUPAC3-cyano-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)NCCCn2nc3n(c2=O)CCCC3)c1
InChIInChI=1S/C16H19N5O3S/c17-12-13-5-3-6-14(11-13)25(23,24)18-8-4-10-21-16(22)20-9-2-1-7-15(20)19-21/h3,5-6,11,18H,1-2,4,7-10H2
InChIKeyUDACSNAYZJKCFW-UHFFFAOYSA-N
MW361.43 g/mol
LogP0.62
Rot. Bonds6

About 3-cyano-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzenesulfonamide

3-cyano-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzenesulfonamide (PubChem CID 55766600) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is 3-cyano-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzenesulfonamide
PubChem CID55766600
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC Name3-cyano-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)NCCCn2nc3n(c2=O)CCCC3)c1
InChIInChI=1S/C16H19N5O3S/c17-12-13-5-3-6-14(11-13)25(23,24)18-8-4-10-21-16(22)20-9-2-1-7-15(20)19-21/h3,5-6,11,18H,1-2,4,7-10H2
InChIKeyUDACSNAYZJKCFW-UHFFFAOYSA-N
XLogP0.62
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzenesulfonamide?
The IUPAC name of 3-cyano-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzenesulfonamide (CID 55766600) is 3-cyano-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzenesulfonamide?
The canonical SMILES for 3-cyano-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzenesulfonamide is N#Cc1cccc(S(=O)(=O)NCCCn2nc3n(c2=O)CCCC3)c1.
What is the InChIKey of 3-cyano-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzenesulfonamide?
The InChIKey is UDACSNAYZJKCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S/c17-12-13-5-3-6-14(11-13)25(23,24)18-8-4-10-21-16(22)20-9-2-1-7-15(20)19-21/h3,5-6,11,18H,1-2,4,7-10H2.
What are the key properties of 3-cyano-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzenesulfonamide?
3-cyano-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzenesulfonamide has a molecular weight of 361.43 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 55766600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).