3-(3,5-dichlorophenyl)-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-1,2,4-oxadiazole

C19H20Cl2N6O — CID 133333470

IUPAC3-(3,5-dichlorophenyl)-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-1,2,4-oxadiazole
SMILESClc1cc(Cl)cc(-c2noc(N3CCCC3c3nnc4n3CCCCC4)n2)c1
InChIInChI=1S/C19H20Cl2N6O/c20-13-9-12(10-14(21)11-13)17-22-19(28-25-17)26-8-4-5-15(26)18-24-23-16-6-2-1-3-7-27(16)18/h9-11,15H,1-8H2
InChIKeyNVRQAEFCYMRVCM-UHFFFAOYSA-N
MW419.32 g/mol
LogP4.70
Rot. Bonds3

About 3-(3,5-dichlorophenyl)-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-1,2,4-oxadiazole

3-(3,5-dichlorophenyl)-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-1,2,4-oxadiazole (PubChem CID 133333470) has the molecular formula C19H20Cl2N6O and a molecular weight of 419.32 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-1,2,4-oxadiazole
PubChem CID133333470
Molecular FormulaC19H20Cl2N6O
Molecular Weight419.32 g/mol
Exact Mass418.11
IUPAC Name3-(3,5-dichlorophenyl)-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-1,2,4-oxadiazole
SMILESClc1cc(Cl)cc(-c2noc(N3CCCC3c3nnc4n3CCCCC4)n2)c1
InChIInChI=1S/C19H20Cl2N6O/c20-13-9-12(10-14(21)11-13)17-22-19(28-25-17)26-8-4-5-15(26)18-24-23-16-6-2-1-3-7-27(16)18/h9-11,15H,1-8H2
InChIKeyNVRQAEFCYMRVCM-UHFFFAOYSA-N
XLogP4.70
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(3,5-dichlorophenyl)-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 133434326
5-phenyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-1,2,4-oxadiazole
CID 133481705
3-[(2R)-1-(2,6-dimethylpyrimidin-4-yl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 95130268
3-[1-(3-chloro-4-pyridinyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 133369867
5-chloro-4-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-1H-pyridazin-6-one
CID 95293177
(3,5-dichlorophenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 134002979
4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylmorpholine
CID 133351370
3-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 133434329
3-[1-(2,4-dinitrophenyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 51304124
3-(1-quinolin-4-ylpyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 75370497
5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile
CID 133369874
3-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 42951284

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3,5-dichlorophenyl)-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-1,2,4-oxadiazole (CID 133333470) is 3-(3,5-dichlorophenyl)-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3,5-dichlorophenyl)-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-1,2,4-oxadiazole is Clc1cc(Cl)cc(-c2noc(N3CCCC3c3nnc4n3CCCCC4)n2)c1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-1,2,4-oxadiazole?
The InChIKey is NVRQAEFCYMRVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N6O/c20-13-9-12(10-14(21)11-13)17-22-19(28-25-17)26-8-4-5-15(26)18-24-23-16-6-2-1-3-7-27(16)18/h9-11,15H,1-8H2.
What are the key properties of 3-(3,5-dichlorophenyl)-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-1,2,4-oxadiazole?
3-(3,5-dichlorophenyl)-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-1,2,4-oxadiazole has a molecular weight of 419.32 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 133333470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).