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

C16H14ClF3N6O — CID 11211703

IUPAC5-(3-chlorophenyl)-3-[[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl]methyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1nnc2n1CCCCN2Cc1noc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C16H14ClF3N6O/c17-11-5-3-4-10(8-11)13-21-12(24-27-13)9-25-6-1-2-7-26-14(16(18,19)20)22-23-15(25)26/h3-5,8H,1-2,6-7,9H2
InChIKeyYBSISBIGTHISNS-UHFFFAOYSA-N
MW398.78 g/mol
LogP3.80
Rot. Bonds3

About 5-(3-chlorophenyl)-3-[[3-(trifluoromethyl)-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-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl]methyl]-1,2,4-oxadiazole (PubChem CID 11211703) has the molecular formula C16H14ClF3N6O and a molecular weight of 398.78 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-3-[[3-(trifluoromethyl)-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-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl]methyl]-1,2,4-oxadiazole
PubChem CID11211703
Molecular FormulaC16H14ClF3N6O
Molecular Weight398.78 g/mol
Exact Mass398.09
IUPAC Name5-(3-chlorophenyl)-3-[[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl]methyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1nnc2n1CCCCN2Cc1noc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C16H14ClF3N6O/c17-11-5-3-4-10(8-11)13-21-12(24-27-13)9-25-6-1-2-7-26-14(16(18,19)20)22-23-15(25)26/h3-5,8H,1-2,6-7,9H2
InChIKeyYBSISBIGTHISNS-UHFFFAOYSA-N
XLogP3.80
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.78
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(3-chlorophenyl)-3-[[3-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl]methyl]-1,2,4-oxadiazole (CID 11211703) is 5-(3-chlorophenyl)-3-[[3-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl]methyl]-1,2,4-oxadiazole is FC(F)(F)c1nnc2n1CCCCN2Cc1noc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 5-(3-chlorophenyl)-3-[[3-(trifluoromethyl)-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 YBSISBIGTHISNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N6O/c17-11-5-3-4-10(8-11)13-21-12(24-27-13)9-25-6-1-2-7-26-14(16(18,19)20)22-23-15(25)26/h3-5,8H,1-2,6-7,9H2.
What are the key properties of 5-(3-chlorophenyl)-3-[[3-(trifluoromethyl)-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-(trifluoromethyl)-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 398.78 g/mol, XLogP of 3.80, 3 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-(trifluoromethyl)-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 11211703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).