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

C18H22ClN7O2 — CID 120878575

IUPAC3-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride
SMILESCl.Cn1ccnc1C1CNCCN1C(=O)CCn1nnc2ccccc2c1=O
InChIInChI=1S/C18H21N7O2.ClH/c1-23-10-8-20-17(23)15-12-19-7-11-24(15)16(26)6-9-25-18(27)13-4-2-3-5-14(13)21-22-25;/h2-5,8,10,15,19H,6-7,9,11-12H2,1H3;1H
InChIKeyRFVOIFNGFAJXPW-UHFFFAOYSA-N
MW403.87 g/mol
LogP0.51
Rot. Bonds4

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

3-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride (PubChem CID 120878575) has the molecular formula C18H22ClN7O2 and a molecular weight of 403.87 g/mol. Its IUPAC name is 3-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride.

Molecular Properties

Compound Name3-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride
PubChem CID120878575
Molecular FormulaC18H22ClN7O2
Molecular Weight403.87 g/mol
Exact Mass403.15
IUPAC Name3-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride
SMILESCl.Cn1ccnc1C1CNCCN1C(=O)CCn1nnc2ccccc2c1=O
InChIInChI=1S/C18H21N7O2.ClH/c1-23-10-8-20-17(23)15-12-19-7-11-24(15)16(26)6-9-25-18(27)13-4-2-3-5-14(13)21-22-25;/h2-5,8,10,15,19H,6-7,9,11-12H2,1H3;1H
InChIKeyRFVOIFNGFAJXPW-UHFFFAOYSA-N
XLogP0.51
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride with MolForge

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Related Compounds

1-methyl-3-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one
CID 120879868
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one
CID 120879518
1-[2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-oxoethyl]quinolin-4-one;hydrochloride
CID 120879613
3-(2-chlorophenyl)sulfanyl-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120878635
3-(2-methoxyphenyl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120880881
1-[2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-oxoethyl]quinolin-4-one
CID 120879614
2-(2-fluorophenyl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride
CID 120879127
3-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 120572620
4-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride
CID 120877849
3-(4-chlorophenyl)sulfanyl-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120877447
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(4-methylquinolin-3-yl)methanone
CID 120877926
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-pyrazol-1-ylethanone;dihydrochloride
CID 120879343

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride?
The IUPAC name of 3-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride (CID 120878575) is 3-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride.
What is the SMILES notation for 3-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride?
The canonical SMILES for 3-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride is Cl.Cn1ccnc1C1CNCCN1C(=O)CCn1nnc2ccccc2c1=O.
What is the InChIKey of 3-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride?
The InChIKey is RFVOIFNGFAJXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2.ClH/c1-23-10-8-20-17(23)15-12-19-7-11-24(15)16(26)6-9-25-18(27)13-4-2-3-5-14(13)21-22-25;/h2-5,8,10,15,19H,6-7,9,11-12H2,1H3;1H.
What are the key properties of 3-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride?
3-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride has a molecular weight of 403.87 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride is sourced from PubChem (CID 120878575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).