N-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]-N-prop-2-ynylethanesulfonamide

C18H13ClFN5O3S — CID 12040825

IUPACN-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]-N-prop-2-ynylethanesulfonamide
SMILESC#CCN(c1cc(-n2nc3ccc(Cl)cn3c2=O)c(F)cc1C#N)S(=O)(=O)CC
InChIInChI=1S/C18H13ClFN5O3S/c1-3-7-24(29(27,28)4-2)15-9-16(14(20)8-12(15)10-21)25-18(26)23-11-13(19)5-6-17(23)22-25/h1,5-6,8-9,11H,4,7H2,2H3
InChIKeyQEOKIRHXQSGOCI-UHFFFAOYSA-N
MW433.85 g/mol
LogP1.94
Rot. Bonds5

About N-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]-N-prop-2-ynylethanesulfonamide

N-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]-N-prop-2-ynylethanesulfonamide (PubChem CID 12040825) has the molecular formula C18H13ClFN5O3S and a molecular weight of 433.85 g/mol. Its IUPAC name is N-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]-N-prop-2-ynylethanesulfonamide.

Molecular Properties

Compound NameN-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]-N-prop-2-ynylethanesulfonamide
PubChem CID12040825
Molecular FormulaC18H13ClFN5O3S
Molecular Weight433.85 g/mol
Exact Mass433.04
IUPAC NameN-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]-N-prop-2-ynylethanesulfonamide
SMILESC#CCN(c1cc(-n2nc3ccc(Cl)cn3c2=O)c(F)cc1C#N)S(=O)(=O)CC
InChIInChI=1S/C18H13ClFN5O3S/c1-3-7-24(29(27,28)4-2)15-9-16(14(20)8-12(15)10-21)25-18(26)23-11-13(19)5-6-17(23)22-25/h1,5-6,8-9,11H,4,7H2,2H3
InChIKeyQEOKIRHXQSGOCI-UHFFFAOYSA-N
XLogP1.94
TPSA100.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.85
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]-N-prop-2-ynylethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-cyano-4-fluoro-5-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]-N-ethylsulfonylacetamide
CID 11732828
N-[2-cyano-4-fluoro-5-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanesulfonamide
CID 11761032
N-[2-cyano-4-fluoro-5-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)phenyl]ethanesulfonamide
CID 12040823
N-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]ethanesulfonamide
CID 12040824
N-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]-N-ethylsulfonylacetamide
CID 12040826
N-[2-cyano-4-fluoro-5-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)phenyl]ethanesulfonamide
CID 15240395
N-[2-cyano-5-[3-(difluoromethyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methanesulfonamide
CID 17888473
N-[2-cyano-5-(4-ethyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-4-fluorophenyl]ethanesulfonamide
CID 21696543
N-[2-cyano-5-[3-(difluoromethyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide
CID 22597317
N-[2-cyano-5-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide
CID 22597319
N-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide
CID 22597322
N-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methanesulfonamide
CID 22597330

Frequently Asked Questions

What is the IUPAC name of N-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]-N-prop-2-ynylethanesulfonamide?
The IUPAC name of N-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]-N-prop-2-ynylethanesulfonamide (CID 12040825) is N-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]-N-prop-2-ynylethanesulfonamide.
What is the SMILES notation for N-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]-N-prop-2-ynylethanesulfonamide?
The canonical SMILES for N-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]-N-prop-2-ynylethanesulfonamide is C#CCN(c1cc(-n2nc3ccc(Cl)cn3c2=O)c(F)cc1C#N)S(=O)(=O)CC.
What is the InChIKey of N-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]-N-prop-2-ynylethanesulfonamide?
The InChIKey is QEOKIRHXQSGOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN5O3S/c1-3-7-24(29(27,28)4-2)15-9-16(14(20)8-12(15)10-21)25-18(26)23-11-13(19)5-6-17(23)22-25/h1,5-6,8-9,11H,4,7H2,2H3.
What are the key properties of N-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]-N-prop-2-ynylethanesulfonamide?
N-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]-N-prop-2-ynylethanesulfonamide has a molecular weight of 433.85 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]-N-prop-2-ynylethanesulfonamide is sourced from PubChem (CID 12040825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).