1-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone

C16H21N5O — CID 4593836

IUPAC1-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESCc1cccc(C)c1N1CCN(C(=O)Cn2cncn2)CC1
InChIInChI=1S/C16H21N5O/c1-13-4-3-5-14(2)16(13)20-8-6-19(7-9-20)15(22)10-21-12-17-11-18-21/h3-5,11-12H,6-10H2,1-2H3
InChIKeyHDLAMEMREQDZDG-UHFFFAOYSA-N
MW299.38 g/mol
LogP1.24
Rot. Bonds3

About 1-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone

1-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 4593836) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 1-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID4593836
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name1-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESCc1cccc(C)c1N1CCN(C(=O)Cn2cncn2)CC1
InChIInChI=1S/C16H21N5O/c1-13-4-3-5-14(2)16(13)20-8-6-19(7-9-20)15(22)10-21-12-17-11-18-21/h3-5,11-12H,6-10H2,1-2H3
InChIKeyHDLAMEMREQDZDG-UHFFFAOYSA-N
XLogP1.24
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (CID 4593836) is 1-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is Cc1cccc(C)c1N1CCN(C(=O)Cn2cncn2)CC1.
What is the InChIKey of 1-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is HDLAMEMREQDZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-13-4-3-5-14(2)16(13)20-8-6-19(7-9-20)15(22)10-21-12-17-11-18-21/h3-5,11-12H,6-10H2,1-2H3.
What are the key properties of 1-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
1-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 299.38 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 4593836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).