7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]quinazolin-4-amine

C20H14F2N8O — CID 162722322

IUPAC7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]quinazolin-4-amine
SMILESNc1ncnc2cc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)nn3)ccc12
InChIInChI=1S/C20H14F2N8O/c21-17(22)20-28-27-19(31-20)12-3-1-11(2-4-12)8-30-9-16(26-29-30)13-5-6-14-15(7-13)24-10-25-18(14)23/h1-7,9-10,17H,8H2,(H2,23,24,25)
InChIKeyDCYKJRIIFSQUCI-UHFFFAOYSA-N
MW420.38 g/mol
LogP3.51
Rot. Bonds5

About 7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]quinazolin-4-amine

7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]quinazolin-4-amine (PubChem CID 162722322) has the molecular formula C20H14F2N8O and a molecular weight of 420.38 g/mol. Its IUPAC name is 7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]quinazolin-4-amine.

Molecular Properties

Compound Name7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]quinazolin-4-amine
PubChem CID162722322
Molecular FormulaC20H14F2N8O
Molecular Weight420.38 g/mol
Exact Mass420.13
IUPAC Name7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]quinazolin-4-amine
SMILESNc1ncnc2cc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)nn3)ccc12
InChIInChI=1S/C20H14F2N8O/c21-17(22)20-28-27-19(31-20)12-3-1-11(2-4-12)8-30-9-16(26-29-30)13-5-6-14-15(7-13)24-10-25-18(14)23/h1-7,9-10,17H,8H2,(H2,23,24,25)
InChIKeyDCYKJRIIFSQUCI-UHFFFAOYSA-N
XLogP3.51
TPSA121.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]quinazolin-4-amine?
The IUPAC name of 7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]quinazolin-4-amine (CID 162722322) is 7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]quinazolin-4-amine.
What is the SMILES notation for 7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]quinazolin-4-amine?
The canonical SMILES for 7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]quinazolin-4-amine is Nc1ncnc2cc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)nn3)ccc12.
What is the InChIKey of 7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]quinazolin-4-amine?
The InChIKey is DCYKJRIIFSQUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N8O/c21-17(22)20-28-27-19(31-20)12-3-1-11(2-4-12)8-30-9-16(26-29-30)13-5-6-14-15(7-13)24-10-25-18(14)23/h1-7,9-10,17H,8H2,(H2,23,24,25).
What are the key properties of 7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]quinazolin-4-amine?
7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]quinazolin-4-amine has a molecular weight of 420.38 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 162722322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).