1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

C18H25N5O — CID 70775005

IUPAC1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
SMILESCc1nc(CCC(=O)N2CCN(c3ccccc3C)CC2C)n[nH]1
InChIInChI=1S/C18H25N5O/c1-13-6-4-5-7-16(13)22-10-11-23(14(2)12-22)18(24)9-8-17-19-15(3)20-21-17/h4-7,14H,8-12H2,1-3H3,(H,19,20,21)
InChIKeyMAGCXZAZNRUZBR-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.09
Rot. Bonds4

About 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one (PubChem CID 70775005) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
PubChem CID70775005
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
SMILESCc1nc(CCC(=O)N2CCN(c3ccccc3C)CC2C)n[nH]1
InChIInChI=1S/C18H25N5O/c1-13-6-4-5-7-16(13)22-10-11-23(14(2)12-22)18(24)9-8-17-19-15(3)20-21-17/h4-7,14H,8-12H2,1-3H3,(H,19,20,21)
InChIKeyMAGCXZAZNRUZBR-UHFFFAOYSA-N
XLogP2.09
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one
CID 70764665
2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 70751102
[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 70709461
[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
CID 70754396
6-methyl-2-[2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 70785679
1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone
CID 70755407
2-ethyl-4-methyl-5-[2-[(2R)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-pyrimidin-6-one
CID 136808440
(E)-1-[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 95216606
[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-pyrazolo[1,5-a]pyridin-7-ylmethanone
CID 70754475
(3S,4R)-4-(4-methoxyphenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 167958497
1-[(3S)-3-benzoylpiperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 95225274
2-[4-(2-methylphenyl)piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 92987749

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
The IUPAC name of 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one (CID 70775005) is 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
The canonical SMILES for 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one is Cc1nc(CCC(=O)N2CCN(c3ccccc3C)CC2C)n[nH]1.
What is the InChIKey of 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
The InChIKey is MAGCXZAZNRUZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O/c1-13-6-4-5-7-16(13)22-10-11-23(14(2)12-22)18(24)9-8-17-19-15(3)20-21-17/h4-7,14H,8-12H2,1-3H3,(H,19,20,21).
What are the key properties of 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one has a molecular weight of 327.43 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one is sourced from PubChem (CID 70775005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).