6-[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione

C21H23ClN6O4 — CID 53063539

IUPAC6-[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione
SMILESCn1c(=O)c(-c2noc(CCC(=O)N3CCCCCC3)n2)nn(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C21H23ClN6O4/c1-26-20(30)18(24-28(21(26)31)15-8-6-14(22)7-9-15)19-23-16(32-25-19)10-11-17(29)27-12-4-2-3-5-13-27/h6-9H,2-5,10-13H2,1H3
InChIKeyZVLJEFMMCOMZLV-UHFFFAOYSA-N
MW458.91 g/mol
LogP1.97
Rot. Bonds5

About 6-[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione

6-[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione (PubChem CID 53063539) has the molecular formula C21H23ClN6O4 and a molecular weight of 458.91 g/mol. Its IUPAC name is 6-[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione
PubChem CID53063539
Molecular FormulaC21H23ClN6O4
Molecular Weight458.91 g/mol
Exact Mass458.15
IUPAC Name6-[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione
SMILESCn1c(=O)c(-c2noc(CCC(=O)N3CCCCCC3)n2)nn(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C21H23ClN6O4/c1-26-20(30)18(24-28(21(26)31)15-8-6-14(22)7-9-15)19-23-16(32-25-19)10-11-17(29)27-12-4-2-3-5-13-27/h6-9H,2-5,10-13H2,1H3
InChIKeyZVLJEFMMCOMZLV-UHFFFAOYSA-N
XLogP1.97
TPSA116.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.91
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione with MolForge

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Related Compounds

3-[3-[2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-[(4-ethylphenyl)methyl]propanamide
CID 53063553
1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 9036823
3-[3-[2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(2,3-dimethylphenyl)propanamide
CID 53063563
3-[3-[2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-phenylpropyl)propanamide
CID 53063567
3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropanamide
CID 53005675
3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N,N-dipropylpropanamide
CID 53063456
N-(2-fluorophenyl)-3-[3-(4-methyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 53005657
3-[3-[4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(2-methylphenyl)propanamide
CID 53026851
N-ethyl-3-[3-[4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide
CID 53063515
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-piperidin-1-ylpropan-1-one
CID 36656689
N-(2-ethylphenyl)-3-[3-(4-methyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 53026766
1-(azepan-1-yl)-3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 70707902

Frequently Asked Questions

What is the IUPAC name of 6-[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione (CID 53063539) is 6-[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione is Cn1c(=O)c(-c2noc(CCC(=O)N3CCCCCC3)n2)nn(-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of 6-[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione?
The InChIKey is ZVLJEFMMCOMZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O4/c1-26-20(30)18(24-28(21(26)31)15-8-6-14(22)7-9-15)19-23-16(32-25-19)10-11-17(29)27-12-4-2-3-5-13-27/h6-9H,2-5,10-13H2,1H3.
What are the key properties of 6-[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione?
6-[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 458.91 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 53063539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).