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

C19H13F2N7OS — CID 162722221

IUPAC5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine
SMILESNc1nc2cc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)nn3)ccc2s1
InChIInChI=1S/C19H13F2N7OS/c20-16(21)18-26-25-17(29-18)11-3-1-10(2-4-11)8-28-9-14(24-27-28)12-5-6-15-13(7-12)23-19(22)30-15/h1-7,9,16H,8H2,(H2,22,23)
InChIKeyOHJOCCCXLSNRKW-UHFFFAOYSA-N
MW425.42 g/mol
LogP4.17
Rot. Bonds5

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

5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine (PubChem CID 162722221) has the molecular formula C19H13F2N7OS and a molecular weight of 425.42 g/mol. Its IUPAC name is 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine
PubChem CID162722221
Molecular FormulaC19H13F2N7OS
Molecular Weight425.42 g/mol
Exact Mass425.09
IUPAC Name5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine
SMILESNc1nc2cc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)nn3)ccc2s1
InChIInChI=1S/C19H13F2N7OS/c20-16(21)18-26-25-17(29-18)11-3-1-10(2-4-11)8-28-9-14(24-27-28)12-5-6-15-13(7-12)23-19(22)30-15/h1-7,9,16H,8H2,(H2,22,23)
InChIKeyOHJOCCCXLSNRKW-UHFFFAOYSA-N
XLogP4.17
TPSA108.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine (CID 162722221) is 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine is Nc1nc2cc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)nn3)ccc2s1.
What is the InChIKey of 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine?
The InChIKey is OHJOCCCXLSNRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N7OS/c20-16(21)18-26-25-17(29-18)11-3-1-10(2-4-11)8-28-9-14(24-27-28)12-5-6-15-13(7-12)23-19(22)30-15/h1-7,9,16H,8H2,(H2,22,23).
What are the key properties of 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine?
5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine has a molecular weight of 425.42 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 162722221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).