3-methyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-2-one

C14H18N6O — CID 123474165

IUPAC3-methyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-2-one
SMILESCc1ccc(-n2nnnc2CN2CCNC(=O)C2C)cc1
InChIInChI=1S/C14H18N6O/c1-10-3-5-12(6-4-10)20-13(16-17-18-20)9-19-8-7-15-14(21)11(19)2/h3-6,11H,7-9H2,1-2H3,(H,15,21)
InChIKeyMTMBPMJITBXPOB-UHFFFAOYSA-N
MW286.34 g/mol
LogP0.29
Rot. Bonds3

About 3-methyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-2-one

3-methyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-2-one (PubChem CID 123474165) has the molecular formula C14H18N6O and a molecular weight of 286.34 g/mol. Its IUPAC name is 3-methyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name3-methyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-2-one
PubChem CID123474165
Molecular FormulaC14H18N6O
Molecular Weight286.34 g/mol
Exact Mass286.15
IUPAC Name3-methyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-2-one
SMILESCc1ccc(-n2nnnc2CN2CCNC(=O)C2C)cc1
InChIInChI=1S/C14H18N6O/c1-10-3-5-12(6-4-10)20-13(16-17-18-20)9-19-8-7-15-14(21)11(19)2/h3-6,11H,7-9H2,1-2H3,(H,15,21)
InChIKeyMTMBPMJITBXPOB-UHFFFAOYSA-N
XLogP0.29
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-2-one?
The IUPAC name of 3-methyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-2-one (CID 123474165) is 3-methyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-2-one.
What is the SMILES notation for 3-methyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-2-one?
The canonical SMILES for 3-methyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-2-one is Cc1ccc(-n2nnnc2CN2CCNC(=O)C2C)cc1.
What is the InChIKey of 3-methyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-2-one?
The InChIKey is MTMBPMJITBXPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O/c1-10-3-5-12(6-4-10)20-13(16-17-18-20)9-19-8-7-15-14(21)11(19)2/h3-6,11H,7-9H2,1-2H3,(H,15,21).
What are the key properties of 3-methyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-2-one?
3-methyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-2-one has a molecular weight of 286.34 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-2-one is sourced from PubChem (CID 123474165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).