6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-3-hydroxy-1,3-dihydroindol-2-one

C12H11FN4O3S — CID 80746862

IUPAC6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-3-hydroxy-1,3-dihydroindol-2-one
SMILESCCn1c(Sc2cc3c(cc2F)C(O)C(=O)N3)n[nH]c1=O
InChIInChI=1S/C12H11FN4O3S/c1-2-17-11(20)15-16-12(17)21-8-4-7-5(3-6(8)13)9(18)10(19)14-7/h3-4,9,18H,2H2,1H3,(H,14,19)(H,15,20)
InChIKeyGKYITENCXVRDMZ-UHFFFAOYSA-N
MW310.31 g/mol
LogP0.87
Rot. Bonds3

About 6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-3-hydroxy-1,3-dihydroindol-2-one

6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-3-hydroxy-1,3-dihydroindol-2-one (PubChem CID 80746862) has the molecular formula C12H11FN4O3S and a molecular weight of 310.31 g/mol. Its IUPAC name is 6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-3-hydroxy-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-3-hydroxy-1,3-dihydroindol-2-one
PubChem CID80746862
Molecular FormulaC12H11FN4O3S
Molecular Weight310.31 g/mol
Exact Mass310.05
IUPAC Name6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-3-hydroxy-1,3-dihydroindol-2-one
SMILESCCn1c(Sc2cc3c(cc2F)C(O)C(=O)N3)n[nH]c1=O
InChIInChI=1S/C12H11FN4O3S/c1-2-17-11(20)15-16-12(17)21-8-4-7-5(3-6(8)13)9(18)10(19)14-7/h3-4,9,18H,2H2,1H3,(H,14,19)(H,15,20)
InChIKeyGKYITENCXVRDMZ-UHFFFAOYSA-N
XLogP0.87
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-3-hydroxy-1,3-dihydroindol-2-one with MolForge

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Launch Full Analysis

Related Compounds

5-bromo-3-hydroxy-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one
CID 79341836
2-amino-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoic acid
CID 62884133
3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 63371425
4-ethyl-3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 78951593
3-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 66079087
5-fluoro-3-hydroxy-6-pyrimidin-4-ylsulfanyl-1,3-dihydroindol-2-one
CID 80759201
6-(2,3-dihydroxypropylsulfanyl)-5-fluoro-3-hydroxy-1,3-dihydroindol-2-one
CID 80757903
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluorobenzaldehyde
CID 63802234
3-[2-bromo-4-(hydroxymethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 114063175
3-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 78951373
5-fluoro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione
CID 80758922
5-bromo-6-(3,4-difluorophenyl)sulfanyl-3-hydroxy-1,3-dihydroindol-2-one
CID 79344171

Frequently Asked Questions

What is the IUPAC name of 6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-3-hydroxy-1,3-dihydroindol-2-one?
The IUPAC name of 6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-3-hydroxy-1,3-dihydroindol-2-one (CID 80746862) is 6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-3-hydroxy-1,3-dihydroindol-2-one.
What is the SMILES notation for 6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-3-hydroxy-1,3-dihydroindol-2-one?
The canonical SMILES for 6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-3-hydroxy-1,3-dihydroindol-2-one is CCn1c(Sc2cc3c(cc2F)C(O)C(=O)N3)n[nH]c1=O.
What is the InChIKey of 6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-3-hydroxy-1,3-dihydroindol-2-one?
The InChIKey is GKYITENCXVRDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O3S/c1-2-17-11(20)15-16-12(17)21-8-4-7-5(3-6(8)13)9(18)10(19)14-7/h3-4,9,18H,2H2,1H3,(H,14,19)(H,15,20).
What are the key properties of 6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-3-hydroxy-1,3-dihydroindol-2-one?
6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-3-hydroxy-1,3-dihydroindol-2-one has a molecular weight of 310.31 g/mol, XLogP of 0.87, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-3-hydroxy-1,3-dihydroindol-2-one is sourced from PubChem (CID 80746862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).