[2-(3-chlorophenyl)piperazin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride

C20H21Cl2N5O — CID 120802047

IUPAC[2-(3-chlorophenyl)piperazin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
SMILESCc1cc(-n2cncn2)ccc1C(=O)N1CCNCC1c1cccc(Cl)c1.Cl
InChIInChI=1S/C20H20ClN5O.ClH/c1-14-9-17(26-13-23-12-24-26)5-6-18(14)20(27)25-8-7-22-11-19(25)15-3-2-4-16(21)10-15;/h2-6,9-10,12-13,19,22H,7-8,11H2,1H3;1H
InChIKeyIGBLKKJYPIMTTA-UHFFFAOYSA-N
MW418.33 g/mol
LogP3.44
Rot. Bonds3

About [2-(3-chlorophenyl)piperazin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride

[2-(3-chlorophenyl)piperazin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride (PubChem CID 120802047) has the molecular formula C20H21Cl2N5O and a molecular weight of 418.33 g/mol. Its IUPAC name is [2-(3-chlorophenyl)piperazin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(3-chlorophenyl)piperazin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
PubChem CID120802047
Molecular FormulaC20H21Cl2N5O
Molecular Weight418.33 g/mol
Exact Mass417.11
IUPAC Name[2-(3-chlorophenyl)piperazin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
SMILESCc1cc(-n2cncn2)ccc1C(=O)N1CCNCC1c1cccc(Cl)c1.Cl
InChIInChI=1S/C20H20ClN5O.ClH/c1-14-9-17(26-13-23-12-24-26)5-6-18(14)20(27)25-8-7-22-11-19(25)15-3-2-4-16(21)10-15;/h2-6,9-10,12-13,19,22H,7-8,11H2,1H3;1H
InChIKeyIGBLKKJYPIMTTA-UHFFFAOYSA-N
XLogP3.44
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(3-chlorophenyl)piperazin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride with MolForge

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Related Compounds

[2-(3-chlorophenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 120801994
[2-(3-chlorophenyl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride
CID 120801969
[2-(3-chlorophenyl)piperazin-1-yl]-pyrazin-2-ylmethanone;dihydrochloride
CID 120802029
1-[4-[2-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]propan-1-one
CID 120802746
[2-(3-chlorophenyl)piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone;hydrochloride
CID 120802183
1-[3-[2-(3-chlorophenyl)piperazine-1-carbonyl]-2-methylphenyl]imidazolidin-2-one
CID 120802754
[2-(3-chlorophenyl)piperazin-1-yl]-(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)methanone
CID 120803531
[2-(3-chlorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone;hydrochloride
CID 120803370
5-[2-(3-chlorophenyl)piperazine-1-carbonyl]thiophene-2-carboxamide;hydrochloride
CID 120802549
[2-(3-chlorophenyl)piperazin-1-yl]-(1-propan-2-ylpyrazol-3-yl)methanone
CID 120803215
5-[2-(3-chlorophenyl)piperazine-1-carbonyl]-1-methylpyrimidine-2,4-dione
CID 120802342
[2-(3-chlorophenyl)piperazin-1-yl]-(5-chloro-2-pyridinyl)methanone
CID 120802965

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)piperazin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride?
The IUPAC name of [2-(3-chlorophenyl)piperazin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride (CID 120802047) is [2-(3-chlorophenyl)piperazin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [2-(3-chlorophenyl)piperazin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride?
The canonical SMILES for [2-(3-chlorophenyl)piperazin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride is Cc1cc(-n2cncn2)ccc1C(=O)N1CCNCC1c1cccc(Cl)c1.Cl.
What is the InChIKey of [2-(3-chlorophenyl)piperazin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride?
The InChIKey is IGBLKKJYPIMTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O.ClH/c1-14-9-17(26-13-23-12-24-26)5-6-18(14)20(27)25-8-7-22-11-19(25)15-3-2-4-16(21)10-15;/h2-6,9-10,12-13,19,22H,7-8,11H2,1H3;1H.
What are the key properties of [2-(3-chlorophenyl)piperazin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride?
[2-(3-chlorophenyl)piperazin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride has a molecular weight of 418.33 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)piperazin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 120802047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).