3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine

C16H12FN5O2S — CID 46593532

IUPAC3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine
SMILESNn1c(SCc2coc(-c3cccc(F)c3)n2)nnc1-c1ccco1
InChIInChI=1S/C16H12FN5O2S/c17-11-4-1-3-10(7-11)15-19-12(8-24-15)9-25-16-21-20-14(22(16)18)13-5-2-6-23-13/h1-8H,9,18H2
InChIKeyCHBQXRYIOQDRPJ-UHFFFAOYSA-N
MW357.37 g/mol
LogP3.34
Rot. Bonds5

About 3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine

3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine (PubChem CID 46593532) has the molecular formula C16H12FN5O2S and a molecular weight of 357.37 g/mol. Its IUPAC name is 3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine
PubChem CID46593532
Molecular FormulaC16H12FN5O2S
Molecular Weight357.37 g/mol
Exact Mass357.07
IUPAC Name3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine
SMILESNn1c(SCc2coc(-c3cccc(F)c3)n2)nnc1-c1ccco1
InChIInChI=1S/C16H12FN5O2S/c17-11-4-1-3-10(7-11)15-19-12(8-24-15)9-25-16-21-20-14(22(16)18)13-5-2-6-23-13/h1-8H,9,18H2
InChIKeyCHBQXRYIOQDRPJ-UHFFFAOYSA-N
XLogP3.34
TPSA95.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine with MolForge

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Related Compounds

3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine
CID 46593533
4-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-fluorophenyl)-1,3-oxazole
CID 33269817
2-(3-fluorophenyl)-4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 33287348
3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 33278855
4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]aniline
CID 43299130
3-[3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 33356125
2-(3-fluorophenyl)-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazole
CID 33278936
3-(4-chlorophenyl)-5-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 84601156
4-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(3-fluorophenyl)-1,3-oxazole
CID 33269766
4-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(3-fluorophenyl)-1,3-oxazole
CID 33352859
4-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(3-fluorophenyl)-1,3-oxazole
CID 33345512
3-[3-(furan-2-yl)-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide
CID 24669632

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine (CID 46593532) is 3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine is Nn1c(SCc2coc(-c3cccc(F)c3)n2)nnc1-c1ccco1.
What is the InChIKey of 3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine?
The InChIKey is CHBQXRYIOQDRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O2S/c17-11-4-1-3-10(7-11)15-19-12(8-24-15)9-25-16-21-20-14(22(16)18)13-5-2-6-23-13/h1-8H,9,18H2.
What are the key properties of 3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine?
3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine has a molecular weight of 357.37 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 46593532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).