4-(2,3-dihydro-1H-inden-2-yl)-3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1H-1,2,4-triazol-5-one

C19H18FN3O3S2 — CID 2814140

IUPAC4-(2,3-dihydro-1H-inden-2-yl)-3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCCS(=O)(=O)c2ccc(F)cc2)n1C1Cc2ccccc2C1
InChIInChI=1S/C19H18FN3O3S2/c20-15-5-7-17(8-6-15)28(25,26)10-9-27-19-22-21-18(24)23(19)16-11-13-3-1-2-4-14(13)12-16/h1-8,16H,9-12H2,(H,21,24)
InChIKeyGCDNHSMMNWRNHG-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.62
Rot. Bonds6

About 4-(2,3-dihydro-1H-inden-2-yl)-3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1H-1,2,4-triazol-5-one

4-(2,3-dihydro-1H-inden-2-yl)-3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 2814140) has the molecular formula C19H18FN3O3S2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-inden-2-yl)-3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-inden-2-yl)-3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID2814140
Molecular FormulaC19H18FN3O3S2
Molecular Weight419.50 g/mol
Exact Mass419.08
IUPAC Name4-(2,3-dihydro-1H-inden-2-yl)-3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCCS(=O)(=O)c2ccc(F)cc2)n1C1Cc2ccccc2C1
InChIInChI=1S/C19H18FN3O3S2/c20-15-5-7-17(8-6-15)28(25,26)10-9-27-19-22-21-18(24)23(19)16-11-13-3-1-2-4-14(13)12-16/h1-8,16H,9-12H2,(H,21,24)
InChIKeyGCDNHSMMNWRNHG-UHFFFAOYSA-N
XLogP2.62
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-inden-2-yl)-3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2,3-dihydro-1H-inden-2-yl)-3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1H-1,2,4-triazol-5-one (CID 2814140) is 4-(2,3-dihydro-1H-inden-2-yl)-3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2,3-dihydro-1H-inden-2-yl)-3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2,3-dihydro-1H-inden-2-yl)-3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1H-1,2,4-triazol-5-one is O=c1[nH]nc(SCCS(=O)(=O)c2ccc(F)cc2)n1C1Cc2ccccc2C1.
What is the InChIKey of 4-(2,3-dihydro-1H-inden-2-yl)-3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is GCDNHSMMNWRNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3S2/c20-15-5-7-17(8-6-15)28(25,26)10-9-27-19-22-21-18(24)23(19)16-11-13-3-1-2-4-14(13)12-16/h1-8,16H,9-12H2,(H,21,24).
What are the key properties of 4-(2,3-dihydro-1H-inden-2-yl)-3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1H-1,2,4-triazol-5-one?
4-(2,3-dihydro-1H-inden-2-yl)-3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 419.50 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-inden-2-yl)-3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2814140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).