1-[2-methyl-4-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]piperazin-1-yl]ethanone

C18H23N5O2 — CID 167977732

IUPAC1-[2-methyl-4-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2nnn(-c3cccc(C)c3)c2C)CC1C
InChIInChI=1S/C18H23N5O2/c1-12-6-5-7-16(10-12)23-14(3)17(19-20-23)18(25)21-8-9-22(15(4)24)13(2)11-21/h5-7,10,13H,8-9,11H2,1-4H3
InChIKeyKSNGMHDOANIIBS-UHFFFAOYSA-N
MW341.42 g/mol
LogP1.58
Rot. Bonds2

About 1-[2-methyl-4-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]piperazin-1-yl]ethanone

1-[2-methyl-4-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]piperazin-1-yl]ethanone (PubChem CID 167977732) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 1-[2-methyl-4-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-4-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]piperazin-1-yl]ethanone
PubChem CID167977732
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name1-[2-methyl-4-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2nnn(-c3cccc(C)c3)c2C)CC1C
InChIInChI=1S/C18H23N5O2/c1-12-6-5-7-16(10-12)23-14(3)17(19-20-23)18(25)21-8-9-22(15(4)24)13(2)11-21/h5-7,10,13H,8-9,11H2,1-4H3
InChIKeyKSNGMHDOANIIBS-UHFFFAOYSA-N
XLogP1.58
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(methylamino)piperidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 119490412
[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 55871321
3-methyl-1-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119256946
1-[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]ethanone
CID 39888524
(3-methoxyphenyl)-[4-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]piperazin-1-yl]methanone
CID 55885758
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 120750171
N-cyclohexyl-N-methyl-4-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]piperazine-1-sulfonamide
CID 55885108
[(3R)-3-aminopyrrolidin-1-yl]-[1-(3-bromophenyl)-5-methyltriazol-4-yl]methanone
CID 119410041
[1-(3-chlorophenyl)-5-methyltriazol-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 55876005
[5-methyl-1-(3-methylphenyl)triazol-4-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 55857703
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 120745808
N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide
CID 55894881

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[2-methyl-4-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]piperazin-1-yl]ethanone (CID 167977732) is 1-[2-methyl-4-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[2-methyl-4-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[2-methyl-4-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2nnn(-c3cccc(C)c3)c2C)CC1C.
What is the InChIKey of 1-[2-methyl-4-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is KSNGMHDOANIIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-12-6-5-7-16(10-12)23-14(3)17(19-20-23)18(25)21-8-9-22(15(4)24)13(2)11-21/h5-7,10,13H,8-9,11H2,1-4H3.
What are the key properties of 1-[2-methyl-4-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]piperazin-1-yl]ethanone?
1-[2-methyl-4-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 341.42 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 167977732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).