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

C19H16FN5O2S — CID 16580365

IUPAC3-(4-fluorophenyl)-5-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1ccc(-c2cc(CSc3nnc(-c4ccc(F)cc4)n3N)on2)cc1
InChIInChI=1S/C19H16FN5O2S/c1-26-15-8-4-12(5-9-15)17-10-16(27-24-17)11-28-19-23-22-18(25(19)21)13-2-6-14(20)7-3-13/h2-10H,11,21H2,1H3
InChIKeyKOZUBNXEILWKIK-UHFFFAOYSA-N
MW397.44 g/mol
LogP3.75
Rot. Bonds6

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

3-(4-fluorophenyl)-5-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 16580365) has the molecular formula C19H16FN5O2S and a molecular weight of 397.44 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID16580365
Molecular FormulaC19H16FN5O2S
Molecular Weight397.44 g/mol
Exact Mass397.10
IUPAC Name3-(4-fluorophenyl)-5-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1ccc(-c2cc(CSc3nnc(-c4ccc(F)cc4)n3N)on2)cc1
InChIInChI=1S/C19H16FN5O2S/c1-26-15-8-4-12(5-9-15)17-10-16(27-24-17)11-28-19-23-22-18(25(19)21)13-2-6-14(20)7-3-13/h2-10H,11,21H2,1H3
InChIKeyKOZUBNXEILWKIK-UHFFFAOYSA-N
XLogP3.75
TPSA91.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(4-fluorophenyl)-5-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine (CID 16580365) is 3-(4-fluorophenyl)-5-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(4-fluorophenyl)-5-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine is COc1ccc(-c2cc(CSc3nnc(-c4ccc(F)cc4)n3N)on2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-5-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is KOZUBNXEILWKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O2S/c1-26-15-8-4-12(5-9-15)17-10-16(27-24-17)11-28-19-23-22-18(25(19)21)13-2-6-14(20)7-3-13/h2-10H,11,21H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-5-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
3-(4-fluorophenyl)-5-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 397.44 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 16580365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).