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

C17H12ClF2N7O — CID 162721900

IUPAC5-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]pyridin-2-amine
SMILESNc1ccc(-c2cn(Cc3ccc(-c4nnc(C(F)F)o4)cc3Cl)nn2)cn1
InChIInChI=1S/C17H12ClF2N7O/c18-12-5-9(16-24-25-17(28-16)15(19)20)1-2-11(12)7-27-8-13(23-26-27)10-3-4-14(21)22-6-10/h1-6,8,15H,7H2,(H2,21,22)
InChIKeyCGSNOJQYKWVWBH-UHFFFAOYSA-N
MW403.78 g/mol
LogP3.61
Rot. Bonds5

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

5-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]pyridin-2-amine (PubChem CID 162721900) has the molecular formula C17H12ClF2N7O and a molecular weight of 403.78 g/mol. Its IUPAC name is 5-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]pyridin-2-amine
PubChem CID162721900
Molecular FormulaC17H12ClF2N7O
Molecular Weight403.78 g/mol
Exact Mass403.08
IUPAC Name5-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]pyridin-2-amine
SMILESNc1ccc(-c2cn(Cc3ccc(-c4nnc(C(F)F)o4)cc3Cl)nn2)cn1
InChIInChI=1S/C17H12ClF2N7O/c18-12-5-9(16-24-25-17(28-16)15(19)20)1-2-11(12)7-27-8-13(23-26-27)10-3-4-14(21)22-6-10/h1-6,8,15H,7H2,(H2,21,22)
InChIKeyCGSNOJQYKWVWBH-UHFFFAOYSA-N
XLogP3.61
TPSA108.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.78
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]pyridin-2-amine?
The IUPAC name of 5-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]pyridin-2-amine (CID 162721900) is 5-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]pyridin-2-amine.
What is the SMILES notation for 5-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]pyridin-2-amine?
The canonical SMILES for 5-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]pyridin-2-amine is Nc1ccc(-c2cn(Cc3ccc(-c4nnc(C(F)F)o4)cc3Cl)nn2)cn1.
What is the InChIKey of 5-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]pyridin-2-amine?
The InChIKey is CGSNOJQYKWVWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF2N7O/c18-12-5-9(16-24-25-17(28-16)15(19)20)1-2-11(12)7-27-8-13(23-26-27)10-3-4-14(21)22-6-10/h1-6,8,15H,7H2,(H2,21,22).
What are the key properties of 5-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]pyridin-2-amine?
5-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]pyridin-2-amine has a molecular weight of 403.78 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 162721900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).