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

C19H14ClFN4OS — CID 31825741

IUPAC4-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-fluorophenyl)-1,3-oxazole
SMILESCn1c(SCc2coc(-c3ccc(F)cc3)n2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClFN4OS/c1-25-17(12-2-6-14(20)7-3-12)23-24-19(25)27-11-16-10-26-18(22-16)13-4-8-15(21)9-5-13/h2-10H,11H2,1H3
InChIKeyNNMRTDPXGYOPPI-UHFFFAOYSA-N
MW400.87 g/mol
LogP5.22
Rot. Bonds5

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

4-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-fluorophenyl)-1,3-oxazole (PubChem CID 31825741) has the molecular formula C19H14ClFN4OS and a molecular weight of 400.87 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-fluorophenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-fluorophenyl)-1,3-oxazole
PubChem CID31825741
Molecular FormulaC19H14ClFN4OS
Molecular Weight400.87 g/mol
Exact Mass400.06
IUPAC Name4-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-fluorophenyl)-1,3-oxazole
SMILESCn1c(SCc2coc(-c3ccc(F)cc3)n2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClFN4OS/c1-25-17(12-2-6-14(20)7-3-12)23-24-19(25)27-11-16-10-26-18(22-16)13-4-8-15(21)9-5-13/h2-10H,11H2,1H3
InChIKeyNNMRTDPXGYOPPI-UHFFFAOYSA-N
XLogP5.22
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.87
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole
CID 32891357
3-(4-chlorophenyl)-5-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 84601156
4-[2-[3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl]morpholine
CID 55590149
2-(4-chlorophenyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,3-oxazole
CID 39599651
4-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-2-(4-fluorophenyl)-1,3-oxazole
CID 24668922
2-(3-fluorophenyl)-4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 33287348
3-[(3-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole
CID 2103565
3-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19729076
4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 16611480
2-(4-chlorophenyl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 31801680
2-(4-fluorophenyl)-4-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazole
CID 24667836
3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 33278855

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-fluorophenyl)-1,3-oxazole?
The IUPAC name of 4-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-fluorophenyl)-1,3-oxazole (CID 31825741) is 4-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-fluorophenyl)-1,3-oxazole.
What is the SMILES notation for 4-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-fluorophenyl)-1,3-oxazole?
The canonical SMILES for 4-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-fluorophenyl)-1,3-oxazole is Cn1c(SCc2coc(-c3ccc(F)cc3)n2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-fluorophenyl)-1,3-oxazole?
The InChIKey is NNMRTDPXGYOPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN4OS/c1-25-17(12-2-6-14(20)7-3-12)23-24-19(25)27-11-16-10-26-18(22-16)13-4-8-15(21)9-5-13/h2-10H,11H2,1H3.
What are the key properties of 4-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-fluorophenyl)-1,3-oxazole?
4-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-fluorophenyl)-1,3-oxazole has a molecular weight of 400.87 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-fluorophenyl)-1,3-oxazole is sourced from PubChem (CID 31825741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).