[1-(3-chlorophenyl)-5-methyltriazol-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone

C22H24ClN5O — CID 55876005

IUPAC[1-(3-chlorophenyl)-5-methyltriazol-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
SMILESCc1cccc(CN2CCN(C(=O)c3nnn(-c4cccc(Cl)c4)c3C)CC2)c1
InChIInChI=1S/C22H24ClN5O/c1-16-5-3-6-18(13-16)15-26-9-11-27(12-10-26)22(29)21-17(2)28(25-24-21)20-8-4-7-19(23)14-20/h3-8,13-14H,9-12,15H2,1-2H3
InChIKeyYRDWMODFBGNOKL-UHFFFAOYSA-N
MW409.92 g/mol
LogP3.50
Rot. Bonds4

About [1-(3-chlorophenyl)-5-methyltriazol-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone

[1-(3-chlorophenyl)-5-methyltriazol-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 55876005) has the molecular formula C22H24ClN5O and a molecular weight of 409.92 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-5-methyltriazol-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-5-methyltriazol-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
PubChem CID55876005
Molecular FormulaC22H24ClN5O
Molecular Weight409.92 g/mol
Exact Mass409.17
IUPAC Name[1-(3-chlorophenyl)-5-methyltriazol-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
SMILESCc1cccc(CN2CCN(C(=O)c3nnn(-c4cccc(Cl)c4)c3C)CC2)c1
InChIInChI=1S/C22H24ClN5O/c1-16-5-3-6-18(13-16)15-26-9-11-27(12-10-26)22(29)21-17(2)28(25-24-21)20-8-4-7-19(23)14-20/h3-8,13-14H,9-12,15H2,1-2H3
InChIKeyYRDWMODFBGNOKL-UHFFFAOYSA-N
XLogP3.50
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-methyl-1-(3-methylphenyl)triazol-4-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 55857703
[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 31768948
[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(3-chlorophenyl)methanone
CID 55870848
[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 55871321
(2,3-dichlorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325337
[1-(3,4-difluorophenyl)-5-methyltriazol-4-yl]-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]methanone
CID 167819148
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 34405473
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 55719105
(3-methoxyphenyl)-[4-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]piperazin-1-yl]methanone
CID 55885758
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 828834
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone
CID 55902501
(4-chloro-1-methylpyrazol-3-yl)-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19279143

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-5-methyltriazol-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [1-(3-chlorophenyl)-5-methyltriazol-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone (CID 55876005) is [1-(3-chlorophenyl)-5-methyltriazol-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-(3-chlorophenyl)-5-methyltriazol-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-(3-chlorophenyl)-5-methyltriazol-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone is Cc1cccc(CN2CCN(C(=O)c3nnn(-c4cccc(Cl)c4)c3C)CC2)c1.
What is the InChIKey of [1-(3-chlorophenyl)-5-methyltriazol-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is YRDWMODFBGNOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O/c1-16-5-3-6-18(13-16)15-26-9-11-27(12-10-26)22(29)21-17(2)28(25-24-21)20-8-4-7-19(23)14-20/h3-8,13-14H,9-12,15H2,1-2H3.
What are the key properties of [1-(3-chlorophenyl)-5-methyltriazol-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone?
[1-(3-chlorophenyl)-5-methyltriazol-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 409.92 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-5-methyltriazol-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 55876005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).