5-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-methyl-3H-indol-2-one

C19H15FN4O2S — CID 8954232

IUPAC5-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(C(=O)CSc3n[nH]c(-c4ccccc4F)n3)ccc21
InChIInChI=1S/C19H15FN4O2S/c1-24-15-7-6-11(8-12(15)9-17(24)26)16(25)10-27-19-21-18(22-23-19)13-4-2-3-5-14(13)20/h2-8H,9-10H2,1H3,(H,21,22,23)
InChIKeyKGTDMGRITWYHQX-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.10
Rot. Bonds5

About 5-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-methyl-3H-indol-2-one

5-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-methyl-3H-indol-2-one (PubChem CID 8954232) has the molecular formula C19H15FN4O2S and a molecular weight of 382.42 g/mol. Its IUPAC name is 5-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name5-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-methyl-3H-indol-2-one
PubChem CID8954232
Molecular FormulaC19H15FN4O2S
Molecular Weight382.42 g/mol
Exact Mass382.09
IUPAC Name5-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(C(=O)CSc3n[nH]c(-c4ccccc4F)n3)ccc21
InChIInChI=1S/C19H15FN4O2S/c1-24-15-7-6-11(8-12(15)9-17(24)26)16(25)10-27-19-21-18(22-23-19)13-4-2-3-5-14(13)20/h2-8H,9-10H2,1H3,(H,21,22,23)
InChIKeyKGTDMGRITWYHQX-UHFFFAOYSA-N
XLogP3.10
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-methyl-3H-indol-2-one?
The IUPAC name of 5-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-methyl-3H-indol-2-one (CID 8954232) is 5-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-methyl-3H-indol-2-one.
What is the SMILES notation for 5-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-methyl-3H-indol-2-one?
The canonical SMILES for 5-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-methyl-3H-indol-2-one is CN1C(=O)Cc2cc(C(=O)CSc3n[nH]c(-c4ccccc4F)n3)ccc21.
What is the InChIKey of 5-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-methyl-3H-indol-2-one?
The InChIKey is KGTDMGRITWYHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O2S/c1-24-15-7-6-11(8-12(15)9-17(24)26)16(25)10-27-19-21-18(22-23-19)13-4-2-3-5-14(13)20/h2-8H,9-10H2,1H3,(H,21,22,23).
What are the key properties of 5-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-methyl-3H-indol-2-one?
5-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-methyl-3H-indol-2-one has a molecular weight of 382.42 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-methyl-3H-indol-2-one is sourced from PubChem (CID 8954232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).