3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,2,3-benzotriazin-4-one;hydrochloride

C20H23Cl2N5O — CID 24835538

IUPAC3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,2,3-benzotriazin-4-one;hydrochloride
SMILESCl.O=c1c2ccccc2nnn1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H22ClN5O.ClH/c21-16-5-3-6-17(15-16)25-13-11-24(12-14-25)9-4-10-26-20(27)18-7-1-2-8-19(18)22-23-26;/h1-3,5-8,15H,4,9-14H2;1H
InChIKeyWQYNAKRZFKCUJS-UHFFFAOYSA-N
MW420.34 g/mol
LogP3.08
Rot. Bonds5

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

3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,2,3-benzotriazin-4-one;hydrochloride (PubChem CID 24835538) has the molecular formula C20H23Cl2N5O and a molecular weight of 420.34 g/mol. Its IUPAC name is 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,2,3-benzotriazin-4-one;hydrochloride.

Molecular Properties

Compound Name3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,2,3-benzotriazin-4-one;hydrochloride
PubChem CID24835538
Molecular FormulaC20H23Cl2N5O
Molecular Weight420.34 g/mol
Exact Mass419.13
IUPAC Name3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,2,3-benzotriazin-4-one;hydrochloride
SMILESCl.O=c1c2ccccc2nnn1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H22ClN5O.ClH/c21-16-5-3-6-17(15-16)25-13-11-24(12-14-25)9-4-10-26-20(27)18-7-1-2-8-19(18)22-23-26;/h1-3,5-8,15H,4,9-14H2;1H
InChIKeyWQYNAKRZFKCUJS-UHFFFAOYSA-N
XLogP3.08
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,2,3-benzotriazin-4-one;hydrochloride?
The IUPAC name of 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,2,3-benzotriazin-4-one;hydrochloride (CID 24835538) is 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,2,3-benzotriazin-4-one;hydrochloride.
What is the SMILES notation for 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,2,3-benzotriazin-4-one;hydrochloride?
The canonical SMILES for 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,2,3-benzotriazin-4-one;hydrochloride is Cl.O=c1c2ccccc2nnn1CCCN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,2,3-benzotriazin-4-one;hydrochloride?
The InChIKey is WQYNAKRZFKCUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O.ClH/c21-16-5-3-6-17(15-16)25-13-11-24(12-14-25)9-4-10-26-20(27)18-7-1-2-8-19(18)22-23-26;/h1-3,5-8,15H,4,9-14H2;1H.
What are the key properties of 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,2,3-benzotriazin-4-one;hydrochloride?
3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,2,3-benzotriazin-4-one;hydrochloride has a molecular weight of 420.34 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,2,3-benzotriazin-4-one;hydrochloride is sourced from PubChem (CID 24835538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).