1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(3-methyltriazol-4-yl)ethanone

C16H18ClN5O2 — CID 138034028

IUPAC1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(3-methyltriazol-4-yl)ethanone
SMILESCn1nncc1CC(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H18ClN5O2/c1-20-14(11-18-19-20)10-15(23)21-6-8-22(9-7-21)16(24)12-2-4-13(17)5-3-12/h2-5,11H,6-10H2,1H3
InChIKeyNEFJPOXPGKJIDE-UHFFFAOYSA-N
MW347.81 g/mol
LogP1.00
Rot. Bonds3

About 1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(3-methyltriazol-4-yl)ethanone

1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(3-methyltriazol-4-yl)ethanone (PubChem CID 138034028) has the molecular formula C16H18ClN5O2 and a molecular weight of 347.81 g/mol. Its IUPAC name is 1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(3-methyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(3-methyltriazol-4-yl)ethanone
PubChem CID138034028
Molecular FormulaC16H18ClN5O2
Molecular Weight347.81 g/mol
Exact Mass347.11
IUPAC Name1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(3-methyltriazol-4-yl)ethanone
SMILESCn1nncc1CC(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H18ClN5O2/c1-20-14(11-18-19-20)10-15(23)21-6-8-22(9-7-21)16(24)12-2-4-13(17)5-3-12/h2-5,11H,6-10H2,1H3
InChIKeyNEFJPOXPGKJIDE-UHFFFAOYSA-N
XLogP1.00
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110365515
2-(4-chlorophenyl)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone
CID 110365210
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108544814
N-[2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylacetamide
CID 136578938
2-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110359107
(4-chlorophenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331488
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 71873173
[4-(4-chlorobenzoyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 110802860
(4-chlorophenyl)-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone
CID 113073693
(4-chlorophenyl)-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 90533707
(4-chlorophenyl)-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 53013270
6-azaspiro[2.5]octan-6-yl-(4-chlorophenyl)methanone
CID 97374342

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(3-methyltriazol-4-yl)ethanone?
The IUPAC name of 1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(3-methyltriazol-4-yl)ethanone (CID 138034028) is 1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(3-methyltriazol-4-yl)ethanone.
What is the SMILES notation for 1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(3-methyltriazol-4-yl)ethanone?
The canonical SMILES for 1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(3-methyltriazol-4-yl)ethanone is Cn1nncc1CC(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(3-methyltriazol-4-yl)ethanone?
The InChIKey is NEFJPOXPGKJIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O2/c1-20-14(11-18-19-20)10-15(23)21-6-8-22(9-7-21)16(24)12-2-4-13(17)5-3-12/h2-5,11H,6-10H2,1H3.
What are the key properties of 1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(3-methyltriazol-4-yl)ethanone?
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(3-methyltriazol-4-yl)ethanone has a molecular weight of 347.81 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(3-methyltriazol-4-yl)ethanone is sourced from PubChem (CID 138034028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).