6-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C18H15FN4S — CID 850654

IUPAC6-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nnc2sc([C@@H](C)c3ccc(-c4ccccc4)c(F)c3)nn12
InChIInChI=1S/C18H15FN4S/c1-11(17-22-23-12(2)20-21-18(23)24-17)14-8-9-15(16(19)10-14)13-6-4-3-5-7-13/h3-11H,1-2H3/t11-/m0/s1
InChIKeyVHOHYPMNCSWMEU-NSHDSACASA-N
MW338.41 g/mol
LogP4.45
Rot. Bonds3

About 6-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 850654) has the molecular formula C18H15FN4S and a molecular weight of 338.41 g/mol. Its IUPAC name is 6-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID850654
Molecular FormulaC18H15FN4S
Molecular Weight338.41 g/mol
Exact Mass338.10
IUPAC Name6-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nnc2sc([C@@H](C)c3ccc(-c4ccccc4)c(F)c3)nn12
InChIInChI=1S/C18H15FN4S/c1-11(17-22-23-12(2)20-21-18(23)24-17)14-8-9-15(16(19)10-14)13-6-4-3-5-7-13/h3-11H,1-2H3/t11-/m0/s1
InChIKeyVHOHYPMNCSWMEU-NSHDSACASA-N
XLogP4.45
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole with MolForge

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Related Compounds

5-[1-(3-fluoro-4-phenylphenyl)ethyl]-3-methyl-1,2,4-thiadiazole
CID 142039308
N-(4-fluorophenyl)-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 11246365
4-[1-(3-fluoro-4-phenylphenyl)ethyl]-3-methyl-2H-1,3-thiazole
CID 141072768
1-ethyl-3-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-methylguanidine
CID 142039316
ethane;2-fluoro-1-phenyl-4-propan-2-ylbenzene
CID 144634978
sodium;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 172995337
sodium;carbonic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 173161937
3-(2-methylpropyl)-6-(1-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 56881068
7-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 51463304
2-(3-fluoro-4-phenylphenyl)propanoyl chloride
CID 11032707
2-[1-(3-fluoro-4-phenylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 139984475
ethyl (2R)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 95242614

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 850654) is 6-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1nnc2sc([C@@H](C)c3ccc(-c4ccccc4)c(F)c3)nn12.
What is the InChIKey of 6-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is VHOHYPMNCSWMEU-NSHDSACASA-N. The full InChI is InChI=1S/C18H15FN4S/c1-11(17-22-23-12(2)20-21-18(23)24-17)14-8-9-15(16(19)10-14)13-6-4-3-5-7-13/h3-11H,1-2H3/t11-/m0/s1.
What are the key properties of 6-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 338.41 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 850654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).