4-[1-[(3-chlorophenyl)methyl]triazole-4-carbonyl]-1-phenylpiperazin-2-one

C20H18ClN5O2 — CID 25453569

IUPAC4-[1-[(3-chlorophenyl)methyl]triazole-4-carbonyl]-1-phenylpiperazin-2-one
SMILESO=C(c1cn(Cc2cccc(Cl)c2)nn1)N1CCN(c2ccccc2)C(=O)C1
InChIInChI=1S/C20H18ClN5O2/c21-16-6-4-5-15(11-16)12-25-13-18(22-23-25)20(28)24-9-10-26(19(27)14-24)17-7-2-1-3-8-17/h1-8,11,13H,9-10,12,14H2
InChIKeyPUQASJBXBDRPEP-UHFFFAOYSA-N
MW395.85 g/mol
LogP2.47
Rot. Bonds4

About 4-[1-[(3-chlorophenyl)methyl]triazole-4-carbonyl]-1-phenylpiperazin-2-one

4-[1-[(3-chlorophenyl)methyl]triazole-4-carbonyl]-1-phenylpiperazin-2-one (PubChem CID 25453569) has the molecular formula C20H18ClN5O2 and a molecular weight of 395.85 g/mol. Its IUPAC name is 4-[1-[(3-chlorophenyl)methyl]triazole-4-carbonyl]-1-phenylpiperazin-2-one.

Molecular Properties

Compound Name4-[1-[(3-chlorophenyl)methyl]triazole-4-carbonyl]-1-phenylpiperazin-2-one
PubChem CID25453569
Molecular FormulaC20H18ClN5O2
Molecular Weight395.85 g/mol
Exact Mass395.11
IUPAC Name4-[1-[(3-chlorophenyl)methyl]triazole-4-carbonyl]-1-phenylpiperazin-2-one
SMILESO=C(c1cn(Cc2cccc(Cl)c2)nn1)N1CCN(c2ccccc2)C(=O)C1
InChIInChI=1S/C20H18ClN5O2/c21-16-6-4-5-15(11-16)12-25-13-18(22-23-25)20(28)24-9-10-26(19(27)14-24)17-7-2-1-3-8-17/h1-8,11,13H,9-10,12,14H2
InChIKeyPUQASJBXBDRPEP-UHFFFAOYSA-N
XLogP2.47
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(3-chlorophenyl)acetyl]-1-phenylpiperazin-2-one
CID 110708429
1-[4-(1-benzyltriazole-4-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021758
(1-benzyltriazol-4-yl)-piperazin-1-ylmethanone
CID 119402143
[1-[(3-chlorophenyl)methyl]triazol-4-yl]-[3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone
CID 45176404
(1-benzyltriazol-4-yl)-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 86903514
[4-(3-chlorophenyl)piperazin-1-yl]-[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methanone
CID 42291922
[1-[(3-chlorophenyl)methyl]triazol-4-yl]-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]methanone
CID 26406283
4-(3-chlorobenzoyl)-1-phenyl-1,4-diazepan-2-one
CID 110873861
[4-(benzenesulfonyl)piperazin-1-yl]-(1-benzyltriazol-4-yl)methanone
CID 31769999
(4-benzylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methanone
CID 57403942
2-[4-(1-benzyltriazole-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 39487776
1-(3-chlorophenyl)-4-(2-hydroxynaphthalene-1-carbonyl)piperazin-2-one
CID 70711142

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-chlorophenyl)methyl]triazole-4-carbonyl]-1-phenylpiperazin-2-one?
The IUPAC name of 4-[1-[(3-chlorophenyl)methyl]triazole-4-carbonyl]-1-phenylpiperazin-2-one (CID 25453569) is 4-[1-[(3-chlorophenyl)methyl]triazole-4-carbonyl]-1-phenylpiperazin-2-one.
What is the SMILES notation for 4-[1-[(3-chlorophenyl)methyl]triazole-4-carbonyl]-1-phenylpiperazin-2-one?
The canonical SMILES for 4-[1-[(3-chlorophenyl)methyl]triazole-4-carbonyl]-1-phenylpiperazin-2-one is O=C(c1cn(Cc2cccc(Cl)c2)nn1)N1CCN(c2ccccc2)C(=O)C1.
What is the InChIKey of 4-[1-[(3-chlorophenyl)methyl]triazole-4-carbonyl]-1-phenylpiperazin-2-one?
The InChIKey is PUQASJBXBDRPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O2/c21-16-6-4-5-15(11-16)12-25-13-18(22-23-25)20(28)24-9-10-26(19(27)14-24)17-7-2-1-3-8-17/h1-8,11,13H,9-10,12,14H2.
What are the key properties of 4-[1-[(3-chlorophenyl)methyl]triazole-4-carbonyl]-1-phenylpiperazin-2-one?
4-[1-[(3-chlorophenyl)methyl]triazole-4-carbonyl]-1-phenylpiperazin-2-one has a molecular weight of 395.85 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-chlorophenyl)methyl]triazole-4-carbonyl]-1-phenylpiperazin-2-one is sourced from PubChem (CID 25453569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).