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

C19H18FN3OS — CID 102557707

IUPAC2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one
SMILESCCC(Sc1nnc(-c2ccc(F)cc2)n1C)C(=O)c1ccccc1
InChIInChI=1S/C19H18FN3OS/c1-3-16(17(24)13-7-5-4-6-8-13)25-19-22-21-18(23(19)2)14-9-11-15(20)12-10-14/h4-12,16H,3H2,1-2H3
InChIKeyANZWOEBUOCNMRE-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.37
Rot. Bonds6

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

2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one (PubChem CID 102557707) has the molecular formula C19H18FN3OS and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one
PubChem CID102557707
Molecular FormulaC19H18FN3OS
Molecular Weight355.44 g/mol
Exact Mass355.12
IUPAC Name2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one
SMILESCCC(Sc1nnc(-c2ccc(F)cc2)n1C)C(=O)c1ccccc1
InChIInChI=1S/C19H18FN3OS/c1-3-16(17(24)13-7-5-4-6-8-13)25-19-22-21-18(23(19)2)14-9-11-15(20)12-10-14/h4-12,16H,3H2,1-2H3
InChIKeyANZWOEBUOCNMRE-UHFFFAOYSA-N
XLogP4.37
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one with MolForge

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Related Compounds

(2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
CID 40591269
N-(4-acetylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 2941327
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
CID 78764288
(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 9484439
(2S)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 94811345
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 2636416
(2R)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
CID 2675607
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 78655237
(2S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 864384
(2R)-1-(4-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8523030
N-benzyl-N-ethyl-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7421151
(2R)-1-(4-fluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7815390

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one?
The IUPAC name of 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one (CID 102557707) is 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one is CCC(Sc1nnc(-c2ccc(F)cc2)n1C)C(=O)c1ccccc1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one?
The InChIKey is ANZWOEBUOCNMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3OS/c1-3-16(17(24)13-7-5-4-6-8-13)25-19-22-21-18(23(19)2)14-9-11-15(20)12-10-14/h4-12,16H,3H2,1-2H3.
What are the key properties of 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one?
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one has a molecular weight of 355.44 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one is sourced from PubChem (CID 102557707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).