(2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one

C19H15FN4OS — CID 40585837

IUPAC(2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
SMILESC[C@@H](Sc1nncn1-c1ccccc1F)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C19H15FN4OS/c1-12(18(25)14-10-21-16-8-4-2-6-13(14)16)26-19-23-22-11-24(19)17-9-5-3-7-15(17)20/h2-12,21H,1H3/t12-/m1/s1
InChIKeyMLPSGHMWGWLRBH-GFCCVEGCSA-N
MW366.42 g/mol
LogP4.25
Rot. Bonds5

About (2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one

(2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one (PubChem CID 40585837) has the molecular formula C19H15FN4OS and a molecular weight of 366.42 g/mol. Its IUPAC name is (2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
PubChem CID40585837
Molecular FormulaC19H15FN4OS
Molecular Weight366.42 g/mol
Exact Mass366.10
IUPAC Name(2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
SMILESC[C@@H](Sc1nncn1-c1ccccc1F)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C19H15FN4OS/c1-12(18(25)14-10-21-16-8-4-2-6-13(14)16)26-19-23-22-11-24(19)17-9-5-3-7-15(17)20/h2-12,21H,1H3/t12-/m1/s1
InChIKeyMLPSGHMWGWLRBH-GFCCVEGCSA-N
XLogP4.25
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40791305
(2S)-2-(2-fluorophenyl)sulfanyl-1-(1H-indol-3-yl)propan-1-one
CID 7964667
1-(1H-indol-3-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 42888242
(2R)-1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7814867
1-(1H-indol-3-yl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone
CID 5197176
N-(2-fluorophenyl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42902744
(2R)-1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7263044
2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(1H-indol-3-yl)propan-1-one
CID 111536944
2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 17403540
(2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 40677942
(2S)-1-(2,3-dihydroindol-1-yl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 40585953
2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 42896557

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one?
The IUPAC name of (2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one (CID 40585837) is (2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one.
What is the SMILES notation for (2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one?
The canonical SMILES for (2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one is C[C@@H](Sc1nncn1-c1ccccc1F)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of (2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one?
The InChIKey is MLPSGHMWGWLRBH-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H15FN4OS/c1-12(18(25)14-10-21-16-8-4-2-6-13(14)16)26-19-23-22-11-24(19)17-9-5-3-7-15(17)20/h2-12,21H,1H3/t12-/m1/s1.
What are the key properties of (2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one?
(2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one has a molecular weight of 366.42 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 40585837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).