4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile

C22H16FN5OS2 — CID 55479429

IUPAC4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
SMILESCn1c(SCC(=O)C(C#N)c2nc(-c3ccccc3)cs2)nnc1-c1ccccc1F
InChIInChI=1S/C22H16FN5OS2/c1-28-20(15-9-5-6-10-17(15)23)26-27-22(28)31-13-19(29)16(11-24)21-25-18(12-30-21)14-7-3-2-4-8-14/h2-10,12,16H,13H2,1H3
InChIKeyZBQNACWCJYJKKV-UHFFFAOYSA-N
MW449.54 g/mol
LogP4.71
Rot. Bonds7

About 4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile

4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile (PubChem CID 55479429) has the molecular formula C22H16FN5OS2 and a molecular weight of 449.54 g/mol. Its IUPAC name is 4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile.

Molecular Properties

Compound Name4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
PubChem CID55479429
Molecular FormulaC22H16FN5OS2
Molecular Weight449.54 g/mol
Exact Mass449.08
IUPAC Name4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
SMILESCn1c(SCC(=O)C(C#N)c2nc(-c3ccccc3)cs2)nnc1-c1ccccc1F
InChIInChI=1S/C22H16FN5OS2/c1-28-20(15-9-5-6-10-17(15)23)26-27-22(28)31-13-19(29)16(11-24)21-25-18(12-30-21)14-7-3-2-4-8-14/h2-10,12,16H,13H2,1H3
InChIKeyZBQNACWCJYJKKV-UHFFFAOYSA-N
XLogP4.71
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 46573214
(2S)-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8953845
(2R)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8950549
3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-4-(1-propan-2-yltetrazol-5-yl)sulfanylbutanenitrile
CID 51245338
4-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 55536140
4-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 134010528
4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 46643824
4-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 46573113
4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 46572992
4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 4809332
(2R)-4-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 41082353
(2S)-4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 41082511

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile?
The IUPAC name of 4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile (CID 55479429) is 4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile.
What is the SMILES notation for 4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile?
The canonical SMILES for 4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile is Cn1c(SCC(=O)C(C#N)c2nc(-c3ccccc3)cs2)nnc1-c1ccccc1F.
What is the InChIKey of 4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile?
The InChIKey is ZBQNACWCJYJKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5OS2/c1-28-20(15-9-5-6-10-17(15)23)26-27-22(28)31-13-19(29)16(11-24)21-25-18(12-30-21)14-7-3-2-4-8-14/h2-10,12,16H,13H2,1H3.
What are the key properties of 4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile?
4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile has a molecular weight of 449.54 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile is sourced from PubChem (CID 55479429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).