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

C19H22N6O — CID 133481705

IUPAC5-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
SMILESc1ccc(-c2nc(N3CCCC3c3nnc4n3CCCCC4)no2)cc1
InChIInChI=1S/C19H22N6O/c1-3-8-14(9-4-1)18-20-19(23-26-18)24-13-7-10-15(24)17-22-21-16-11-5-2-6-12-25(16)17/h1,3-4,8-9,15H,2,5-7,10-13H2
InChIKeyUCRMWCSUTPKQEG-UHFFFAOYSA-N
MW350.43 g/mol
LogP3.40
Rot. Bonds3

About 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

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 (PubChem CID 133481705) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID133481705
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC Name5-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
SMILESc1ccc(-c2nc(N3CCCC3c3nnc4n3CCCCC4)no2)cc1
InChIInChI=1S/C19H22N6O/c1-3-8-14(9-4-1)18-20-19(23-26-18)24-13-7-10-15(24)17-22-21-16-11-5-2-6-12-25(16)17/h1,3-4,8-9,15H,2,5-7,10-13H2
InChIKeyUCRMWCSUTPKQEG-UHFFFAOYSA-N
XLogP3.40
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

5-phenyl-3-[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-1,2,4-oxadiazole
CID 134707242
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
3-(1-quinolin-4-ylpyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 75370497
5-phenyl-2-pyridin-3-yl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 55855653
3-[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 94017775
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
4-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-2-thiophen-3-ylquinazoline
CID 133280230
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
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-(2,3-dihydro-1H-indol-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 81058149
(3S,4R)-3-[(2S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-2-yl]oxan-4-ol
CID 129352742
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(N3CCCC3c3nnc4n3CCCCC4)no2)cc1.
What is the InChIKey of 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?
The InChIKey is UCRMWCSUTPKQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O/c1-3-8-14(9-4-1)18-20-19(23-26-18)24-13-7-10-15(24)17-22-21-16-11-5-2-6-12-25(16)17/h1,3-4,8-9,15H,2,5-7,10-13H2.
What are the key properties of 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?
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 has a molecular weight of 350.43 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 133481705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).