1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

C24H24FN3O2S — CID 25363023

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)c1ccc2c(c1)CCC2
InChIInChI=1S/C24H24FN3O2S/c25-20-10-8-17(9-11-20)23-26-27-24(28(23)14-21-5-2-12-30-21)31-15-22(29)19-7-6-16-3-1-4-18(16)13-19/h6-11,13,21H,1-5,12,14-15H2/t21-/m1/s1
InChIKeyNUUBAAJFHQRZEX-OAQYLSRUSA-N
MW437.54 g/mol
LogP4.73
Rot. Bonds7

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 25363023) has the molecular formula C24H24FN3O2S and a molecular weight of 437.54 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID25363023
Molecular FormulaC24H24FN3O2S
Molecular Weight437.54 g/mol
Exact Mass437.16
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)c1ccc2c(c1)CCC2
InChIInChI=1S/C24H24FN3O2S/c25-20-10-8-17(9-11-20)23-26-27-24(28(23)14-21-5-2-12-30-21)31-15-22(29)19-7-6-16-3-1-4-18(16)13-19/h6-11,13,21H,1-5,12,14-15H2/t21-/m1/s1
InChIKeyNUUBAAJFHQRZEX-OAQYLSRUSA-N
XLogP4.73
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25435896
1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 42986725
2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 7758054
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7252266
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 7758021
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40986561
2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 135573892
propan-2-yl 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55309856
3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 39848012
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 4022518
6-[2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one
CID 25382223
N-(3,5-dichlorophenyl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41113601

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 25363023) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)c1ccc2c(c1)CCC2.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is NUUBAAJFHQRZEX-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H24FN3O2S/c25-20-10-8-17(9-11-20)23-26-27-24(28(23)14-21-5-2-12-30-21)31-15-22(29)19-7-6-16-3-1-4-18(16)13-19/h6-11,13,21H,1-5,12,14-15H2/t21-/m1/s1.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 437.54 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 25363023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).