4-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-6-(3,3-difluorocyclobutyl)-1,3,5-triazin-2-amine

C17H14ClF2N5OS — CID 172829781

IUPAC4-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-6-(3,3-difluorocyclobutyl)-1,3,5-triazin-2-amine
SMILESNc1nc(SCc2ncc(-c3cccc(Cl)c3)o2)nc(C2CC(F)(F)C2)n1
InChIInChI=1S/C17H14ClF2N5OS/c18-11-3-1-2-9(4-11)12-7-22-13(26-12)8-27-16-24-14(23-15(21)25-16)10-5-17(19,20)6-10/h1-4,7,10H,5-6,8H2,(H2,21,23,24,25)
InChIKeyVIYJYQNOWQAFMB-UHFFFAOYSA-N
MW409.85 g/mol
LogP4.57
Rot. Bonds5

About 4-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-6-(3,3-difluorocyclobutyl)-1,3,5-triazin-2-amine

4-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-6-(3,3-difluorocyclobutyl)-1,3,5-triazin-2-amine (PubChem CID 172829781) has the molecular formula C17H14ClF2N5OS and a molecular weight of 409.85 g/mol. Its IUPAC name is 4-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-6-(3,3-difluorocyclobutyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-6-(3,3-difluorocyclobutyl)-1,3,5-triazin-2-amine
PubChem CID172829781
Molecular FormulaC17H14ClF2N5OS
Molecular Weight409.85 g/mol
Exact Mass409.06
IUPAC Name4-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-6-(3,3-difluorocyclobutyl)-1,3,5-triazin-2-amine
SMILESNc1nc(SCc2ncc(-c3cccc(Cl)c3)o2)nc(C2CC(F)(F)C2)n1
InChIInChI=1S/C17H14ClF2N5OS/c18-11-3-1-2-9(4-11)12-7-22-13(26-12)8-27-16-24-14(23-15(21)25-16)10-5-17(19,20)6-10/h1-4,7,10H,5-6,8H2,(H2,21,23,24,25)
InChIKeyVIYJYQNOWQAFMB-UHFFFAOYSA-N
XLogP4.57
TPSA90.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-6-(3,3-difluorocyclobutyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-6-(3,3-difluorocyclobutyl)-1,3,5-triazin-2-amine (CID 172829781) is 4-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-6-(3,3-difluorocyclobutyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-6-(3,3-difluorocyclobutyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-6-(3,3-difluorocyclobutyl)-1,3,5-triazin-2-amine is Nc1nc(SCc2ncc(-c3cccc(Cl)c3)o2)nc(C2CC(F)(F)C2)n1.
What is the InChIKey of 4-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-6-(3,3-difluorocyclobutyl)-1,3,5-triazin-2-amine?
The InChIKey is VIYJYQNOWQAFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2N5OS/c18-11-3-1-2-9(4-11)12-7-22-13(26-12)8-27-16-24-14(23-15(21)25-16)10-5-17(19,20)6-10/h1-4,7,10H,5-6,8H2,(H2,21,23,24,25).
What are the key properties of 4-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-6-(3,3-difluorocyclobutyl)-1,3,5-triazin-2-amine?
4-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-6-(3,3-difluorocyclobutyl)-1,3,5-triazin-2-amine has a molecular weight of 409.85 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-6-(3,3-difluorocyclobutyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 172829781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).