3-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3-benzotriazin-4-one

C20H20ClN5O2 — CID 4909386

IUPAC3-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3-benzotriazin-4-one
SMILESCC(C(=O)N1CCN(c2cccc(Cl)c2)CC1)n1nnc2ccccc2c1=O
InChIInChI=1S/C20H20ClN5O2/c1-14(26-20(28)17-7-2-3-8-18(17)22-23-26)19(27)25-11-9-24(10-12-25)16-6-4-5-15(21)13-16/h2-8,13-14H,9-12H2,1H3
InChIKeyUEIKDJNKHDPMBP-UHFFFAOYSA-N
MW397.87 g/mol
LogP2.35
Rot. Bonds3

About 3-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3-benzotriazin-4-one

3-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3-benzotriazin-4-one (PubChem CID 4909386) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is 3-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3-benzotriazin-4-one
PubChem CID4909386
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Name3-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3-benzotriazin-4-one
SMILESCC(C(=O)N1CCN(c2cccc(Cl)c2)CC1)n1nnc2ccccc2c1=O
InChIInChI=1S/C20H20ClN5O2/c1-14(26-20(28)17-7-2-3-8-18(17)22-23-26)19(27)25-11-9-24(10-12-25)16-6-4-5-15(21)13-16/h2-8,13-14H,9-12H2,1H3
InChIKeyUEIKDJNKHDPMBP-UHFFFAOYSA-N
XLogP2.35
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3-benzotriazin-4-one with MolForge

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107020823
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 34950568
5-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylpyridazino[4,5-b]indol-4-one
CID 95059195
5-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylpyridazino[4,5-b]indol-4-one
CID 53044001
(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
CID 7061916
3-(3-oxobutan-2-yl)-1,2,3-benzotriazin-4-one
CID 170011258
3-[(2R)-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-2-yl]-1,2,3-benzotriazin-4-one
CID 97266494
(2S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 92984644
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 39073793
1,3-bis[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylpropane-1,3-dione
CID 3394778
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 879682
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methoxyphenoxy)propan-1-one
CID 40696539

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3-benzotriazin-4-one (CID 4909386) is 3-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3-benzotriazin-4-one is CC(C(=O)N1CCN(c2cccc(Cl)c2)CC1)n1nnc2ccccc2c1=O.
What is the InChIKey of 3-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3-benzotriazin-4-one?
The InChIKey is UEIKDJNKHDPMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c1-14(26-20(28)17-7-2-3-8-18(17)22-23-26)19(27)25-11-9-24(10-12-25)16-6-4-5-15(21)13-16/h2-8,13-14H,9-12H2,1H3.
What are the key properties of 3-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3-benzotriazin-4-one?
3-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3-benzotriazin-4-one has a molecular weight of 397.87 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 4909386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).