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

C19H14F2N8O — CID 162721877

IUPAC6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1H-benzimidazol-2-amine
SMILESNc1nc2ccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)nn3)cc2[nH]1
InChIInChI=1S/C19H14F2N8O/c20-16(21)18-27-26-17(30-18)11-3-1-10(2-4-11)8-29-9-15(25-28-29)12-5-6-13-14(7-12)24-19(22)23-13/h1-7,9,16H,8H2,(H3,22,23,24)
InChIKeySIIXFWVWBDUVLC-UHFFFAOYSA-N
MW408.37 g/mol
LogP3.44
Rot. Bonds5

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

6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1H-benzimidazol-2-amine (PubChem CID 162721877) has the molecular formula C19H14F2N8O and a molecular weight of 408.37 g/mol. Its IUPAC name is 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1H-benzimidazol-2-amine
PubChem CID162721877
Molecular FormulaC19H14F2N8O
Molecular Weight408.37 g/mol
Exact Mass408.13
IUPAC Name6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1H-benzimidazol-2-amine
SMILESNc1nc2ccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)nn3)cc2[nH]1
InChIInChI=1S/C19H14F2N8O/c20-16(21)18-27-26-17(30-18)11-3-1-10(2-4-11)8-29-9-15(25-28-29)12-5-6-13-14(7-12)24-19(22)23-13/h1-7,9,16H,8H2,(H3,22,23,24)
InChIKeySIIXFWVWBDUVLC-UHFFFAOYSA-N
XLogP3.44
TPSA124.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-1H-benzimidazol-2-amine?
The IUPAC name of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1H-benzimidazol-2-amine (CID 162721877) is 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1H-benzimidazol-2-amine.
What is the SMILES notation for 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1H-benzimidazol-2-amine?
The canonical SMILES for 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1H-benzimidazol-2-amine is Nc1nc2ccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)nn3)cc2[nH]1.
What is the InChIKey of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1H-benzimidazol-2-amine?
The InChIKey is SIIXFWVWBDUVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N8O/c20-16(21)18-27-26-17(30-18)11-3-1-10(2-4-11)8-29-9-15(25-28-29)12-5-6-13-14(7-12)24-19(22)23-13/h1-7,9,16H,8H2,(H3,22,23,24).
What are the key properties of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1H-benzimidazol-2-amine?
6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1H-benzimidazol-2-amine has a molecular weight of 408.37 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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]-1H-benzimidazol-2-amine is sourced from PubChem (CID 162721877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).