6-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine

C19H14F3N7O2S — CID 55443657

IUPAC6-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CSc2nnc(-c3ccc(OC(F)F)cc3)o2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C19H14F3N7O2S/c20-11-3-5-12(6-4-11)24-18-26-14(25-17(23)27-18)9-32-19-29-28-15(31-19)10-1-7-13(8-2-10)30-16(21)22/h1-8,16H,9H2,(H3,23,24,25,26,27)
InChIKeyMKEXMZMHOMHUTC-UHFFFAOYSA-N
MW461.43 g/mol
LogP4.28
Rot. Bonds8

About 6-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine

6-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 55443657) has the molecular formula C19H14F3N7O2S and a molecular weight of 461.43 g/mol. Its IUPAC name is 6-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID55443657
Molecular FormulaC19H14F3N7O2S
Molecular Weight461.43 g/mol
Exact Mass461.09
IUPAC Name6-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CSc2nnc(-c3ccc(OC(F)F)cc3)o2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C19H14F3N7O2S/c20-11-3-5-12(6-4-11)24-18-26-14(25-17(23)27-18)9-32-19-29-28-15(31-19)10-1-7-13(8-2-10)30-16(21)22/h1-8,16H,9H2,(H3,23,24,25,26,27)
InChIKeyMKEXMZMHOMHUTC-UHFFFAOYSA-N
XLogP4.28
TPSA124.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine (CID 55443657) is 6-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine is Nc1nc(CSc2nnc(-c3ccc(OC(F)F)cc3)o2)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 6-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is MKEXMZMHOMHUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N7O2S/c20-11-3-5-12(6-4-11)24-18-26-14(25-17(23)27-18)9-32-19-29-28-15(31-19)10-1-7-13(8-2-10)30-16(21)22/h1-8,16H,9H2,(H3,23,24,25,26,27).
What are the key properties of 6-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
6-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 461.43 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 55443657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).