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

C12H11FN4O2S — CID 80759113

IUPAC6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-3-hydroxy-1,3-dihydroindol-2-one
SMILESCc1nnc(Sc2cc3c(cc2F)C(O)C(=O)N3)n1C
InChIInChI=1S/C12H11FN4O2S/c1-5-15-16-12(17(5)2)20-9-4-8-6(3-7(9)13)10(18)11(19)14-8/h3-4,10,18H,1-2H3,(H,14,19)
InChIKeyKXWCEQOICLUUHN-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.40
Rot. Bonds2

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

6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-3-hydroxy-1,3-dihydroindol-2-one (PubChem CID 80759113) has the molecular formula C12H11FN4O2S and a molecular weight of 294.31 g/mol. Its IUPAC name is 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-3-hydroxy-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-3-hydroxy-1,3-dihydroindol-2-one
PubChem CID80759113
Molecular FormulaC12H11FN4O2S
Molecular Weight294.31 g/mol
Exact Mass294.06
IUPAC Name6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-3-hydroxy-1,3-dihydroindol-2-one
SMILESCc1nnc(Sc2cc3c(cc2F)C(O)C(=O)N3)n1C
InChIInChI=1S/C12H11FN4O2S/c1-5-15-16-12(17(5)2)20-9-4-8-6(3-7(9)13)10(18)11(19)14-8/h3-4,10,18H,1-2H3,(H,14,19)
InChIKeyKXWCEQOICLUUHN-UHFFFAOYSA-N
XLogP1.40
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-3-hydroxy-1,3-dihydroindol-2-one?
The IUPAC name of 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-3-hydroxy-1,3-dihydroindol-2-one (CID 80759113) is 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-3-hydroxy-1,3-dihydroindol-2-one.
What is the SMILES notation for 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-3-hydroxy-1,3-dihydroindol-2-one?
The canonical SMILES for 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-3-hydroxy-1,3-dihydroindol-2-one is Cc1nnc(Sc2cc3c(cc2F)C(O)C(=O)N3)n1C.
What is the InChIKey of 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-3-hydroxy-1,3-dihydroindol-2-one?
The InChIKey is KXWCEQOICLUUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O2S/c1-5-15-16-12(17(5)2)20-9-4-8-6(3-7(9)13)10(18)11(19)14-8/h3-4,10,18H,1-2H3,(H,14,19).
What are the key properties of 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-3-hydroxy-1,3-dihydroindol-2-one?
6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-3-hydroxy-1,3-dihydroindol-2-one has a molecular weight of 294.31 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-3-hydroxy-1,3-dihydroindol-2-one is sourced from PubChem (CID 80759113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).