6,8-dichloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one

C22H21Cl3N4O2 — CID 52918252

IUPAC6,8-dichloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
SMILESCCCn1c(CCc2ccc(Cl)cc2)nnc1CN1C(=O)COc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C22H21Cl3N4O2/c1-2-9-28-19(8-5-14-3-6-15(23)7-4-14)26-27-20(28)12-29-18-11-16(24)10-17(25)22(18)31-13-21(29)30/h3-4,6-7,10-11H,2,5,8-9,12-13H2,1H3
InChIKeyXMXPDOACJPQJLR-UHFFFAOYSA-N
MW479.80 g/mol
LogP5.36
Rot. Bonds7

About 6,8-dichloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one

6,8-dichloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 52918252) has the molecular formula C22H21Cl3N4O2 and a molecular weight of 479.80 g/mol. Its IUPAC name is 6,8-dichloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6,8-dichloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID52918252
Molecular FormulaC22H21Cl3N4O2
Molecular Weight479.80 g/mol
Exact Mass478.07
IUPAC Name6,8-dichloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
SMILESCCCn1c(CCc2ccc(Cl)cc2)nnc1CN1C(=O)COc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C22H21Cl3N4O2/c1-2-9-28-19(8-5-14-3-6-15(23)7-4-14)26-27-20(28)12-29-18-11-16(24)10-17(25)22(18)31-13-21(29)30/h3-4,6-7,10-11H,2,5,8-9,12-13H2,1H3
InChIKeyXMXPDOACJPQJLR-UHFFFAOYSA-N
XLogP5.36
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.80
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6,8-dichloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6,8-dichloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one (CID 52918252) is 6,8-dichloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6,8-dichloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6,8-dichloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one is CCCn1c(CCc2ccc(Cl)cc2)nnc1CN1C(=O)COc2c(Cl)cc(Cl)cc21.
What is the InChIKey of 6,8-dichloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is XMXPDOACJPQJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl3N4O2/c1-2-9-28-19(8-5-14-3-6-15(23)7-4-14)26-27-20(28)12-29-18-11-16(24)10-17(25)22(18)31-13-21(29)30/h3-4,6-7,10-11H,2,5,8-9,12-13H2,1H3.
What are the key properties of 6,8-dichloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
6,8-dichloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 479.80 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-propyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 52918252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).