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

C18H13F2N5OS — CID 16577180

IUPAC3-(4-fluorophenyl)-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2ncc(-c3ccc(F)cc3)o2)nnc1-c1ccc(F)cc1
InChIInChI=1S/C18H13F2N5OS/c19-13-5-1-11(2-6-13)15-9-22-16(26-15)10-27-18-24-23-17(25(18)21)12-3-7-14(20)8-4-12/h1-9H,10,21H2
InChIKeyWHFVHSQJYNRONE-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.88
Rot. Bonds5

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

3-(4-fluorophenyl)-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 16577180) has the molecular formula C18H13F2N5OS and a molecular weight of 385.40 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID16577180
Molecular FormulaC18H13F2N5OS
Molecular Weight385.40 g/mol
Exact Mass385.08
IUPAC Name3-(4-fluorophenyl)-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2ncc(-c3ccc(F)cc3)o2)nnc1-c1ccc(F)cc1
InChIInChI=1S/C18H13F2N5OS/c19-13-5-1-11(2-6-13)15-9-22-16(26-15)10-27-18-24-23-17(25(18)21)12-3-7-14(20)8-4-12/h1-9H,10,21H2
InChIKeyWHFVHSQJYNRONE-UHFFFAOYSA-N
XLogP3.88
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(4-fluorophenyl)-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine (CID 16577180) is 3-(4-fluorophenyl)-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(4-fluorophenyl)-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine is Nn1c(SCc2ncc(-c3ccc(F)cc3)o2)nnc1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is WHFVHSQJYNRONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N5OS/c19-13-5-1-11(2-6-13)15-9-22-16(26-15)10-27-18-24-23-17(25(18)21)12-3-7-14(20)8-4-12/h1-9H,10,21H2.
What are the key properties of 3-(4-fluorophenyl)-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
3-(4-fluorophenyl)-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 385.40 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 16577180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).