4-(2H-benzotriazole-4-carbonyl)-3-(2-methylphenyl)piperazin-2-one

C18H17N5O2 — CID 86804542

IUPAC4-(2H-benzotriazole-4-carbonyl)-3-(2-methylphenyl)piperazin-2-one
SMILESCc1ccccc1C1C(=O)NCCN1C(=O)c1cccc2n[nH]nc12
InChIInChI=1S/C18H17N5O2/c1-11-5-2-3-6-12(11)16-17(24)19-9-10-23(16)18(25)13-7-4-8-14-15(13)21-22-20-14/h2-8,16H,9-10H2,1H3,(H,19,24)(H,20,21,22)
InChIKeyAAQJOUQHTUESAR-UHFFFAOYSA-N
MW335.37 g/mol
LogP1.58
Rot. Bonds2

About 4-(2H-benzotriazole-4-carbonyl)-3-(2-methylphenyl)piperazin-2-one

4-(2H-benzotriazole-4-carbonyl)-3-(2-methylphenyl)piperazin-2-one (PubChem CID 86804542) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 4-(2H-benzotriazole-4-carbonyl)-3-(2-methylphenyl)piperazin-2-one.

Molecular Properties

Compound Name4-(2H-benzotriazole-4-carbonyl)-3-(2-methylphenyl)piperazin-2-one
PubChem CID86804542
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name4-(2H-benzotriazole-4-carbonyl)-3-(2-methylphenyl)piperazin-2-one
SMILESCc1ccccc1C1C(=O)NCCN1C(=O)c1cccc2n[nH]nc12
InChIInChI=1S/C18H17N5O2/c1-11-5-2-3-6-12(11)16-17(24)19-9-10-23(16)18(25)13-7-4-8-14-15(13)21-22-20-14/h2-8,16H,9-10H2,1H3,(H,19,24)(H,20,21,22)
InChIKeyAAQJOUQHTUESAR-UHFFFAOYSA-N
XLogP1.58
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-methylbenzoyl)-3-(2-methylphenyl)piperazin-2-one
CID 110657157
4-(2-bromobenzoyl)-3-(2-methylphenyl)piperazin-2-one
CID 110657163
3-(2-methylphenyl)-4-propanoylpiperazin-2-one
CID 110657143
4-(3,3-dimethylbutanoyl)-3-(2-methylphenyl)piperazin-2-one
CID 110657246
4-(3-fluorobenzoyl)-3-(2-methylphenyl)piperazin-2-one
CID 110657161
3-(2-methylphenyl)-4-(2-phenylacetyl)piperazin-2-one
CID 110657182
N,N-diethyl-2-(2-methylphenyl)-3-oxopiperazine-1-carboxamide
CID 110657229
3-ethyl-4-(2-methylbenzoyl)piperazin-2-one
CID 63601884
4-(adamantane-1-carbonyl)-3-(2-methylphenyl)piperazin-2-one
CID 110657233
4-(2-bromobenzoyl)-3-(4-methylphenyl)piperazin-2-one
CID 110420010
4-(2-bromobenzoyl)-3-phenylpiperazin-2-one
CID 110419857
N-[1-[2-[2-(2-methylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]indol-4-yl]acetamide
CID 166320676

Frequently Asked Questions

What is the IUPAC name of 4-(2H-benzotriazole-4-carbonyl)-3-(2-methylphenyl)piperazin-2-one?
The IUPAC name of 4-(2H-benzotriazole-4-carbonyl)-3-(2-methylphenyl)piperazin-2-one (CID 86804542) is 4-(2H-benzotriazole-4-carbonyl)-3-(2-methylphenyl)piperazin-2-one.
What is the SMILES notation for 4-(2H-benzotriazole-4-carbonyl)-3-(2-methylphenyl)piperazin-2-one?
The canonical SMILES for 4-(2H-benzotriazole-4-carbonyl)-3-(2-methylphenyl)piperazin-2-one is Cc1ccccc1C1C(=O)NCCN1C(=O)c1cccc2n[nH]nc12.
What is the InChIKey of 4-(2H-benzotriazole-4-carbonyl)-3-(2-methylphenyl)piperazin-2-one?
The InChIKey is AAQJOUQHTUESAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-11-5-2-3-6-12(11)16-17(24)19-9-10-23(16)18(25)13-7-4-8-14-15(13)21-22-20-14/h2-8,16H,9-10H2,1H3,(H,19,24)(H,20,21,22).
What are the key properties of 4-(2H-benzotriazole-4-carbonyl)-3-(2-methylphenyl)piperazin-2-one?
4-(2H-benzotriazole-4-carbonyl)-3-(2-methylphenyl)piperazin-2-one has a molecular weight of 335.37 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2H-benzotriazole-4-carbonyl)-3-(2-methylphenyl)piperazin-2-one is sourced from PubChem (CID 86804542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).