4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole

C20H17FN4OS — CID 3485629

IUPAC4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1
InChIInChI=1S/C20H17FN4OS/c1-13-18(14(2)26-24-13)12-27-20-23-22-19(15-6-4-3-5-7-15)25(20)17-10-8-16(21)9-11-17/h3-11H,12H2,1-2H3
InChIKeyPHJKGOJKUIOMTB-UHFFFAOYSA-N
MW380.45 g/mol
LogP4.97
Rot. Bonds5

About 4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole

4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 3485629) has the molecular formula C20H17FN4OS and a molecular weight of 380.45 g/mol. Its IUPAC name is 4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
PubChem CID3485629
Molecular FormulaC20H17FN4OS
Molecular Weight380.45 g/mol
Exact Mass380.11
IUPAC Name4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1
InChIInChI=1S/C20H17FN4OS/c1-13-18(14(2)26-24-13)12-27-20-23-22-19(15-6-4-3-5-7-15)25(20)17-10-8-16(21)9-11-17/h3-11H,12H2,1-2H3
InChIKeyPHJKGOJKUIOMTB-UHFFFAOYSA-N
XLogP4.97
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole with MolForge

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Related Compounds

3-(3-bromophenyl)-5-[(1,2-oxazol-3-ylmethyl)sulfanyl]-4-phenyl-4H-1,2,4-triazole
CID 1261935
N1-[4-(trifluoromethyl)phenyl]-2-{[4-methyl-5-(5-methylisoxazol-3-yl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 2746254
methyl 5-(5-methyl-3-isoxazolyl)-4-phenyl-4H-1,2,4-triazol-3-yl sulfide
CID 1228907
4-(([1,2,4]Triazolo[4,3-a]quinolin-1-ylthio)methyl)-3,5-dimethylisoxazole
CID 2190751
4-[[4-(4-Ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 2405577
3-[(3,5-Dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 2563544
3-[3-[3-[[5-(3-Fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole
CID 44428207
5-(Isoxazol-3-ylmethylthio)-3-methyl-4-phenyl-1,2,4-triazole
CID 712009
3,5-Dimethyl-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 2483884
3,5-Dimethyl-4-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 2999929
4-[[5-(2-Fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 2108079
4-[[5-Benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 2116120

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole (CID 3485629) is 4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1.
What is the InChIKey of 4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is PHJKGOJKUIOMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4OS/c1-13-18(14(2)26-24-13)12-27-20-23-22-19(15-6-4-3-5-7-15)25(20)17-10-8-16(21)9-11-17/h3-11H,12H2,1-2H3.
What are the key properties of 4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 380.45 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 3485629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).