2-(ethylsulfonylamino)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzenecarbothioamide

C15H18FN5O3S2 — CID 15240396

IUPAC2-(ethylsulfonylamino)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzenecarbothioamide
SMILESCCS(=O)(=O)Nc1cc(-n2nc3n(c2=O)CCCC3)c(F)cc1C(N)=S
InChIInChI=1S/C15H18FN5O3S2/c1-2-26(23,24)19-11-8-12(10(16)7-9(11)14(17)25)21-15(22)20-6-4-3-5-13(20)18-21/h7-8,19H,2-6H2,1H3,(H2,17,25)
InChIKeyRLHBYMQTHWFFNZ-UHFFFAOYSA-N
MW399.47 g/mol
LogP0.91
Rot. Bonds5

About 2-(ethylsulfonylamino)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzenecarbothioamide

2-(ethylsulfonylamino)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzenecarbothioamide (PubChem CID 15240396) has the molecular formula C15H18FN5O3S2 and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-(ethylsulfonylamino)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(ethylsulfonylamino)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzenecarbothioamide
PubChem CID15240396
Molecular FormulaC15H18FN5O3S2
Molecular Weight399.47 g/mol
Exact Mass399.08
IUPAC Name2-(ethylsulfonylamino)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzenecarbothioamide
SMILESCCS(=O)(=O)Nc1cc(-n2nc3n(c2=O)CCCC3)c(F)cc1C(N)=S
InChIInChI=1S/C15H18FN5O3S2/c1-2-26(23,24)19-11-8-12(10(16)7-9(11)14(17)25)21-15(22)20-6-4-3-5-13(20)18-21/h7-8,19H,2-6H2,1H3,(H2,17,25)
InChIKeyRLHBYMQTHWFFNZ-UHFFFAOYSA-N
XLogP0.91
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Bencarbazone
CID 11037341
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-[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
2-Amino-4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluorobenzenecarbothioamide
CID 15240398
4-[3-(Difluoromethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide
CID 15240400
4-[4-Ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide
CID 15240402
4-[3-(Difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide
CID 15240407
4-[3-(Difluoromethyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide
CID 15240412
5-Fluoro-2-(methanesulfonamido)-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenecarbothioamide
CID 15240424
4-(3,4-Dimethyl-5-oxo-1,2,4-triazol-1-yl)-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide
CID 15764923

Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfonylamino)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzenecarbothioamide?
The IUPAC name of 2-(ethylsulfonylamino)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzenecarbothioamide (CID 15240396) is 2-(ethylsulfonylamino)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzenecarbothioamide.
What is the SMILES notation for 2-(ethylsulfonylamino)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzenecarbothioamide?
The canonical SMILES for 2-(ethylsulfonylamino)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzenecarbothioamide is CCS(=O)(=O)Nc1cc(-n2nc3n(c2=O)CCCC3)c(F)cc1C(N)=S.
What is the InChIKey of 2-(ethylsulfonylamino)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzenecarbothioamide?
The InChIKey is RLHBYMQTHWFFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN5O3S2/c1-2-26(23,24)19-11-8-12(10(16)7-9(11)14(17)25)21-15(22)20-6-4-3-5-13(20)18-21/h7-8,19H,2-6H2,1H3,(H2,17,25).
What are the key properties of 2-(ethylsulfonylamino)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzenecarbothioamide?
2-(ethylsulfonylamino)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzenecarbothioamide has a molecular weight of 399.47 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfonylamino)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzenecarbothioamide is sourced from PubChem (CID 15240396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).