5-(3-chlorophenyl)-3-[[3-(3,5-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl]methyl]-1,2,4-oxadiazole

C21H17ClF2N6O — CID 11362743

IUPAC5-(3-chlorophenyl)-3-[[3-(3,5-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl]methyl]-1,2,4-oxadiazole
SMILESFc1cc(F)cc(-c2nnc3n2CCCCN3Cc2noc(-c3cccc(Cl)c3)n2)c1
InChIInChI=1S/C21H17ClF2N6O/c22-15-5-3-4-13(8-15)20-25-18(28-31-20)12-29-6-1-2-7-30-19(26-27-21(29)30)14-9-16(23)11-17(24)10-14/h3-5,8-11H,1-2,6-7,12H2
InChIKeySRXBSEZKWPHDQV-UHFFFAOYSA-N
MW442.86 g/mol
LogP4.73
Rot. Bonds4

About 5-(3-chlorophenyl)-3-[[3-(3,5-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl]methyl]-1,2,4-oxadiazole

5-(3-chlorophenyl)-3-[[3-(3,5-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl]methyl]-1,2,4-oxadiazole (PubChem CID 11362743) has the molecular formula C21H17ClF2N6O and a molecular weight of 442.86 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-3-[[3-(3,5-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-chlorophenyl)-3-[[3-(3,5-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl]methyl]-1,2,4-oxadiazole
PubChem CID11362743
Molecular FormulaC21H17ClF2N6O
Molecular Weight442.86 g/mol
Exact Mass442.11
IUPAC Name5-(3-chlorophenyl)-3-[[3-(3,5-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl]methyl]-1,2,4-oxadiazole
SMILESFc1cc(F)cc(-c2nnc3n2CCCCN3Cc2noc(-c3cccc(Cl)c3)n2)c1
InChIInChI=1S/C21H17ClF2N6O/c22-15-5-3-4-13(8-15)20-25-18(28-31-20)12-29-6-1-2-7-30-19(26-27-21(29)30)14-9-16(23)11-17(24)10-14/h3-5,8-11H,1-2,6-7,12H2
InChIKeySRXBSEZKWPHDQV-UHFFFAOYSA-N
XLogP4.73
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.86
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(3-chlorophenyl)-3-[[3-(3,5-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl]methyl]-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-3-[[3-(3,5-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3-chlorophenyl)-3-[[3-(3,5-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl]methyl]-1,2,4-oxadiazole (CID 11362743) is 5-(3-chlorophenyl)-3-[[3-(3,5-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-chlorophenyl)-3-[[3-(3,5-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-chlorophenyl)-3-[[3-(3,5-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl]methyl]-1,2,4-oxadiazole is Fc1cc(F)cc(-c2nnc3n2CCCCN3Cc2noc(-c3cccc(Cl)c3)n2)c1.
What is the InChIKey of 5-(3-chlorophenyl)-3-[[3-(3,5-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is SRXBSEZKWPHDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N6O/c22-15-5-3-4-13(8-15)20-25-18(28-31-20)12-29-6-1-2-7-30-19(26-27-21(29)30)14-9-16(23)11-17(24)10-14/h3-5,8-11H,1-2,6-7,12H2.
What are the key properties of 5-(3-chlorophenyl)-3-[[3-(3,5-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl]methyl]-1,2,4-oxadiazole?
5-(3-chlorophenyl)-3-[[3-(3,5-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 442.86 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-3-[[3-(3,5-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 11362743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).