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

C20H16F2N8O — CID 162722367

IUPAC5-[4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-1-yl]-1-methylbenzimidazol-2-amine
SMILESCn1c(N)nc2cc(-n3cc(Cc4ccc(-c5nnc(C(F)F)o5)cc4)nn3)ccc21
InChIInChI=1S/C20H16F2N8O/c1-29-16-7-6-14(9-15(16)24-20(29)23)30-10-13(25-28-30)8-11-2-4-12(5-3-11)18-26-27-19(31-18)17(21)22/h2-7,9-10,17H,8H2,1H3,(H2,23,24)
InChIKeyPETYCAZWPKBCKJ-UHFFFAOYSA-N
MW422.40 g/mol
LogP3.31
Rot. Bonds5

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

5-[4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-1-yl]-1-methylbenzimidazol-2-amine (PubChem CID 162722367) has the molecular formula C20H16F2N8O and a molecular weight of 422.40 g/mol. Its IUPAC name is 5-[4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-1-yl]-1-methylbenzimidazol-2-amine.

Molecular Properties

Compound Name5-[4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-1-yl]-1-methylbenzimidazol-2-amine
PubChem CID162722367
Molecular FormulaC20H16F2N8O
Molecular Weight422.40 g/mol
Exact Mass422.14
IUPAC Name5-[4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-1-yl]-1-methylbenzimidazol-2-amine
SMILESCn1c(N)nc2cc(-n3cc(Cc4ccc(-c5nnc(C(F)F)o5)cc4)nn3)ccc21
InChIInChI=1S/C20H16F2N8O/c1-29-16-7-6-14(9-15(16)24-20(29)23)30-10-13(25-28-30)8-11-2-4-12(5-3-11)18-26-27-19(31-18)17(21)22/h2-7,9-10,17H,8H2,1H3,(H2,23,24)
InChIKeyPETYCAZWPKBCKJ-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-1-yl]-1-methylbenzimidazol-2-amine?
The IUPAC name of 5-[4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-1-yl]-1-methylbenzimidazol-2-amine (CID 162722367) is 5-[4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-1-yl]-1-methylbenzimidazol-2-amine.
What is the SMILES notation for 5-[4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-1-yl]-1-methylbenzimidazol-2-amine?
The canonical SMILES for 5-[4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-1-yl]-1-methylbenzimidazol-2-amine is Cn1c(N)nc2cc(-n3cc(Cc4ccc(-c5nnc(C(F)F)o5)cc4)nn3)ccc21.
What is the InChIKey of 5-[4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-1-yl]-1-methylbenzimidazol-2-amine?
The InChIKey is PETYCAZWPKBCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N8O/c1-29-16-7-6-14(9-15(16)24-20(29)23)30-10-13(25-28-30)8-11-2-4-12(5-3-11)18-26-27-19(31-18)17(21)22/h2-7,9-10,17H,8H2,1H3,(H2,23,24).
What are the key properties of 5-[4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-1-yl]-1-methylbenzimidazol-2-amine?
5-[4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-1-yl]-1-methylbenzimidazol-2-amine has a molecular weight of 422.40 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-1-yl]-1-methylbenzimidazol-2-amine is sourced from PubChem (CID 162722367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).