2-(4-chlorophenyl)-1-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethanone

C16H20ClN5O — CID 126815436

IUPAC2-(4-chlorophenyl)-1-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethanone
SMILESCc1nnc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)n1C
InChIInChI=1S/C16H20ClN5O/c1-12-18-19-16(20(12)2)22-9-7-21(8-10-22)15(23)11-13-3-5-14(17)6-4-13/h3-6H,7-11H2,1-2H3
InChIKeyNJFUUYKFIRUEBQ-UHFFFAOYSA-N
MW333.82 g/mol
LogP1.67
Rot. Bonds3

About 2-(4-chlorophenyl)-1-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethanone

2-(4-chlorophenyl)-1-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethanone (PubChem CID 126815436) has the molecular formula C16H20ClN5O and a molecular weight of 333.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethanone
PubChem CID126815436
Molecular FormulaC16H20ClN5O
Molecular Weight333.82 g/mol
Exact Mass333.14
IUPAC Name2-(4-chlorophenyl)-1-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethanone
SMILESCc1nnc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)n1C
InChIInChI=1S/C16H20ClN5O/c1-12-18-19-16(20(12)2)22-9-7-21(8-10-22)15(23)11-13-3-5-14(17)6-4-13/h3-6H,7-11H2,1-2H3
InChIKeyNJFUUYKFIRUEBQ-UHFFFAOYSA-N
XLogP1.67
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 121031971
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92672754
1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethanone (CID 126815436) is 2-(4-chlorophenyl)-1-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethanone is Cc1nnc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)n1C.
What is the InChIKey of 2-(4-chlorophenyl)-1-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethanone?
The InChIKey is NJFUUYKFIRUEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O/c1-12-18-19-16(20(12)2)22-9-7-21(8-10-22)15(23)11-13-3-5-14(17)6-4-13/h3-6H,7-11H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-1-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethanone?
2-(4-chlorophenyl)-1-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethanone has a molecular weight of 333.82 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 126815436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).