[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-ethenyl-3-methylpiperazin-1-yl]-(4-ethylphenyl)methanone

C25H26ClN5O2 — CID 123511565

IUPAC[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-ethenyl-3-methylpiperazin-1-yl]-(4-ethylphenyl)methanone
SMILESC=CC1(C)CN(C(=O)c2ccc(CC)cc2)CCN1C(=O)c1ncn(-c2cccc(Cl)c2)n1
InChIInChI=1S/C25H26ClN5O2/c1-4-18-9-11-19(12-10-18)23(32)29-13-14-30(25(3,5-2)16-29)24(33)22-27-17-31(28-22)21-8-6-7-20(26)15-21/h5-12,15,17H,2,4,13-14,16H2,1,3H3
InChIKeyUOADBKZMQPQSLF-UHFFFAOYSA-N
MW463.97 g/mol
LogP4.03
Rot. Bonds5

About [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-ethenyl-3-methylpiperazin-1-yl]-(4-ethylphenyl)methanone

[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-ethenyl-3-methylpiperazin-1-yl]-(4-ethylphenyl)methanone (PubChem CID 123511565) has the molecular formula C25H26ClN5O2 and a molecular weight of 463.97 g/mol. Its IUPAC name is [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-ethenyl-3-methylpiperazin-1-yl]-(4-ethylphenyl)methanone.

Molecular Properties

Compound Name[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-ethenyl-3-methylpiperazin-1-yl]-(4-ethylphenyl)methanone
PubChem CID123511565
Molecular FormulaC25H26ClN5O2
Molecular Weight463.97 g/mol
Exact Mass463.18
IUPAC Name[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-ethenyl-3-methylpiperazin-1-yl]-(4-ethylphenyl)methanone
SMILESC=CC1(C)CN(C(=O)c2ccc(CC)cc2)CCN1C(=O)c1ncn(-c2cccc(Cl)c2)n1
InChIInChI=1S/C25H26ClN5O2/c1-4-18-9-11-19(12-10-18)23(32)29-13-14-30(25(3,5-2)16-29)24(33)22-27-17-31(28-22)21-8-6-7-20(26)15-21/h5-12,15,17H,2,4,13-14,16H2,1,3H3
InChIKeyUOADBKZMQPQSLF-UHFFFAOYSA-N
XLogP4.03
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 71604084
[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]methanone
CID 71604016
ethyl 1-(3-chlorophenyl)-1,2,4-triazole-3-carboxylate
CID 76849388
[4-amino-3-(methylamino)phenyl]-[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone
CID 86688295
(5-fluoro-2-methyl-1-benzofuran-3-yl)-[4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone
CID 71603628
[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone
CID 78129393
[4-(3-chlorophenyl)piperazin-1-yl]-[5-(prop-2-enylamino)pyrazin-2-yl]methanone
CID 109272206
[6-(butan-2-ylamino)-3-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 109151978
(2,2-dimethylpiperazin-1-yl)-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone
CID 86688275
[4-(aminomethyl)phenyl]-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 119302772
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-ethylanilino)ethanone
CID 109004339
1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55164202

Frequently Asked Questions

What is the IUPAC name of [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-ethenyl-3-methylpiperazin-1-yl]-(4-ethylphenyl)methanone?
The IUPAC name of [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-ethenyl-3-methylpiperazin-1-yl]-(4-ethylphenyl)methanone (CID 123511565) is [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-ethenyl-3-methylpiperazin-1-yl]-(4-ethylphenyl)methanone.
What is the SMILES notation for [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-ethenyl-3-methylpiperazin-1-yl]-(4-ethylphenyl)methanone?
The canonical SMILES for [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-ethenyl-3-methylpiperazin-1-yl]-(4-ethylphenyl)methanone is C=CC1(C)CN(C(=O)c2ccc(CC)cc2)CCN1C(=O)c1ncn(-c2cccc(Cl)c2)n1.
What is the InChIKey of [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-ethenyl-3-methylpiperazin-1-yl]-(4-ethylphenyl)methanone?
The InChIKey is UOADBKZMQPQSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O2/c1-4-18-9-11-19(12-10-18)23(32)29-13-14-30(25(3,5-2)16-29)24(33)22-27-17-31(28-22)21-8-6-7-20(26)15-21/h5-12,15,17H,2,4,13-14,16H2,1,3H3.
What are the key properties of [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-ethenyl-3-methylpiperazin-1-yl]-(4-ethylphenyl)methanone?
[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-ethenyl-3-methylpiperazin-1-yl]-(4-ethylphenyl)methanone has a molecular weight of 463.97 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-ethenyl-3-methylpiperazin-1-yl]-(4-ethylphenyl)methanone is sourced from PubChem (CID 123511565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).