3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one

C15H19N5O2 — CID 136832045

IUPAC3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCc1cccc(N2CCN(C(=O)c3n[nH]c(=O)[nH]3)CC2)c1C
InChIInChI=1S/C15H19N5O2/c1-10-4-3-5-12(11(10)2)19-6-8-20(9-7-19)14(21)13-16-15(22)18-17-13/h3-5H,6-9H2,1-2H3,(H2,16,17,18,22)
InChIKeyRXADDUFQJZBTJC-UHFFFAOYSA-N
MW301.35 g/mol
LogP0.68
Rot. Bonds2

About 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136832045) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136832045
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Name3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCc1cccc(N2CCN(C(=O)c3n[nH]c(=O)[nH]3)CC2)c1C
InChIInChI=1S/C15H19N5O2/c1-10-4-3-5-12(11(10)2)19-6-8-20(9-7-19)14(21)13-16-15(22)18-17-13/h3-5H,6-9H2,1-2H3,(H2,16,17,18,22)
InChIKeyRXADDUFQJZBTJC-UHFFFAOYSA-N
XLogP0.68
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 673636
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 20953310
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 110695733
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 2712772
(4-bromophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1221745
(4-aminophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 28722555
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitroethanone
CID 108814513
(3,5-dichlorophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 26881725
5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-methylpyridin-2-one
CID 110693026
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 110648961
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(3-methylimidazol-4-yl)methanone
CID 110854409
(6-chloropyridazin-3-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 110678435

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136832045) is 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one is Cc1cccc(N2CCN(C(=O)c3n[nH]c(=O)[nH]3)CC2)c1C.
What is the InChIKey of 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is RXADDUFQJZBTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-10-4-3-5-12(11(10)2)19-6-8-20(9-7-19)14(21)13-16-15(22)18-17-13/h3-5H,6-9H2,1-2H3,(H2,16,17,18,22).
What are the key properties of 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 301.35 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136832045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).