6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine

C20H16F2N8O — CID 162722892

IUPAC6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine
SMILESCn1c(N)nc2ccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)nn3)cc21
InChIInChI=1S/C20H16F2N8O/c1-29-16-8-13(6-7-14(16)24-20(29)23)15-10-30(28-25-15)9-11-2-4-12(5-3-11)18-26-27-19(31-18)17(21)22/h2-8,10,17H,9H2,1H3,(H2,23,24)
InChIKeySTWRGVBKWNJENZ-UHFFFAOYSA-N
MW422.40 g/mol
LogP3.45
Rot. Bonds5

About 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine

6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine (PubChem CID 162722892) has the molecular formula C20H16F2N8O and a molecular weight of 422.40 g/mol. Its IUPAC name is 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine.

Molecular Properties

Compound Name6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine
PubChem CID162722892
Molecular FormulaC20H16F2N8O
Molecular Weight422.40 g/mol
Exact Mass422.14
IUPAC Name6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine
SMILESCn1c(N)nc2ccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)nn3)cc21
InChIInChI=1S/C20H16F2N8O/c1-29-16-8-13(6-7-14(16)24-20(29)23)15-10-30(28-25-15)9-11-2-4-12(5-3-11)18-26-27-19(31-18)17(21)22/h2-8,10,17H,9H2,1H3,(H2,23,24)
InChIKeySTWRGVBKWNJENZ-UHFFFAOYSA-N
XLogP3.45
TPSA113.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine?
The IUPAC name of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine (CID 162722892) is 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine.
What is the SMILES notation for 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine?
The canonical SMILES for 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine is Cn1c(N)nc2ccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)nn3)cc21.
What is the InChIKey of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine?
The InChIKey is STWRGVBKWNJENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N8O/c1-29-16-8-13(6-7-14(16)24-20(29)23)15-10-30(28-25-15)9-11-2-4-12(5-3-11)18-26-27-19(31-18)17(21)22/h2-8,10,17H,9H2,1H3,(H2,23,24).
What are the key properties of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine?
6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine has a molecular weight of 422.40 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1-methylbenzimidazol-2-amine is sourced from PubChem (CID 162722892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).