(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C24H25FN4O2S — CID 25351403

IUPAC(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESC[C@@H](Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C24H25FN4O2S/c1-16(22(30)19-9-8-17-4-2-5-18(17)14-19)32-24-27-26-23(28-10-12-31-13-11-28)29(24)21-7-3-6-20(25)15-21/h3,6-9,14-16H,2,4-5,10-13H2,1H3/t16-/m1/s1
InChIKeyONVYVVFCLRFJRZ-MRXNPFEDSA-N
MW452.56 g/mol
LogP4.10
Rot. Bonds6

About (2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 25351403) has the molecular formula C24H25FN4O2S and a molecular weight of 452.56 g/mol. Its IUPAC name is (2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID25351403
Molecular FormulaC24H25FN4O2S
Molecular Weight452.56 g/mol
Exact Mass452.17
IUPAC Name(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESC[C@@H](Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C24H25FN4O2S/c1-16(22(30)19-9-8-17-4-2-5-18(17)14-19)32-24-27-26-23(28-10-12-31-13-11-28)29(24)21-7-3-6-20(25)15-21/h3,6-9,14-16H,2,4-5,10-13H2,1H3/t16-/m1/s1
InChIKeyONVYVVFCLRFJRZ-MRXNPFEDSA-N
XLogP4.10
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one with MolForge

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Related Compounds

2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide
CID 51210135
N-(4-acetylphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46827019
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 46827104
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone
CID 17443666
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 51210134
1-(4-ethylphenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 154775358
N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 60604436
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 46827025
N-(3-cyanothiophen-2-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24500076
methyl 5-[2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46827139
(2S)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 27970700
N-[1-(4-fluorophenyl)ethyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46827134

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 25351403) is (2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is C[C@@H](Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)C(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of (2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is ONVYVVFCLRFJRZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H25FN4O2S/c1-16(22(30)19-9-8-17-4-2-5-18(17)14-19)32-24-27-26-23(28-10-12-31-13-11-28)29(24)21-7-3-6-20(25)15-21/h3,6-9,14-16H,2,4-5,10-13H2,1H3/t16-/m1/s1.
What are the key properties of (2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 452.56 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 25351403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).