3-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine

C21H20FN5O2S — CID 24675001

IUPAC3-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
SMILESCc1ccc(-c2nc(CSc3nnc(COc4ccccc4F)n3N)co2)c(C)c1
InChIInChI=1S/C21H20FN5O2S/c1-13-7-8-16(14(2)9-13)20-24-15(10-29-20)12-30-21-26-25-19(27(21)23)11-28-18-6-4-3-5-17(18)22/h3-10H,11-12,23H2,1-2H3
InChIKeyTWXFPMDNIBESKO-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.27
Rot. Bonds7

About 3-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine

3-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine (PubChem CID 24675001) has the molecular formula C21H20FN5O2S and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
PubChem CID24675001
Molecular FormulaC21H20FN5O2S
Molecular Weight425.49 g/mol
Exact Mass425.13
IUPAC Name3-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
SMILESCc1ccc(-c2nc(CSc3nnc(COc4ccccc4F)n3N)co2)c(C)c1
InChIInChI=1S/C21H20FN5O2S/c1-13-7-8-16(14(2)9-13)20-24-15(10-29-20)12-30-21-26-25-19(27(21)23)11-28-18-6-4-3-5-17(18)22/h3-10H,11-12,23H2,1-2H3
InChIKeyTWXFPMDNIBESKO-UHFFFAOYSA-N
XLogP4.27
TPSA91.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine with MolForge

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Related Compounds

2-(2,4-dimethylphenyl)-4-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 43052760
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole
CID 24674379
(2R)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 41095207
2-(2,4-dimethylphenyl)-4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazole
CID 24675499
4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole
CID 24675275
4-[5-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 24675316
2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 16542783
3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 24596588
2-(2,4-dimethylphenyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazole
CID 24675149
3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 33068643
2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 16542792
4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole
CID 47022285

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine (CID 24675001) is 3-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine is Cc1ccc(-c2nc(CSc3nnc(COc4ccccc4F)n3N)co2)c(C)c1.
What is the InChIKey of 3-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine?
The InChIKey is TWXFPMDNIBESKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2S/c1-13-7-8-16(14(2)9-13)20-24-15(10-29-20)12-30-21-26-25-19(27(21)23)11-28-18-6-4-3-5-17(18)22/h3-10H,11-12,23H2,1-2H3.
What are the key properties of 3-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine?
3-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine has a molecular weight of 425.49 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 24675001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).