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

C21H22BrN5O — CID 55871321

IUPAC[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3nnn(-c4cccc(Br)c4)c3C)CC2)c1
InChIInChI=1S/C21H22BrN5O/c1-15-5-3-7-18(13-15)25-9-11-26(12-10-25)21(28)20-16(2)27(24-23-20)19-8-4-6-17(22)14-19/h3-8,13-14H,9-12H2,1-2H3
InChIKeyUJMDIFUJLQGKDV-UHFFFAOYSA-N
MW440.35 g/mol
LogP3.61
Rot. Bonds3

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

[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone (PubChem CID 55871321) has the molecular formula C21H22BrN5O and a molecular weight of 440.35 g/mol. Its IUPAC name is [1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
PubChem CID55871321
Molecular FormulaC21H22BrN5O
Molecular Weight440.35 g/mol
Exact Mass439.10
IUPAC Name[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3nnn(-c4cccc(Br)c4)c3C)CC2)c1
InChIInChI=1S/C21H22BrN5O/c1-15-5-3-7-18(13-15)25-9-11-26(12-10-25)21(28)20-16(2)27(24-23-20)19-8-4-6-17(22)14-19/h3-8,13-14H,9-12H2,1-2H3
InChIKeyUJMDIFUJLQGKDV-UHFFFAOYSA-N
XLogP3.61
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 55884201
[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119560541
[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(3-chlorophenyl)methanone
CID 55870848
[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 55976623
1-[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-4-methylpentan-1-one
CID 55922392
[(3R)-3-aminopyrrolidin-1-yl]-[1-(3-bromophenyl)-5-methyltriazol-4-yl]methanone
CID 119410041
(3-methoxyphenyl)-[4-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]piperazin-1-yl]methanone
CID 55885758
1-[2-methyl-4-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]piperazin-1-yl]ethanone
CID 167977732
[4-(3-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 112809128
3-methyl-1-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119256946
[1-(3-chlorophenyl)-5-methyltriazol-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 55876005
N-cyclohexyl-N-methyl-4-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]piperazine-1-sulfonamide
CID 55885108

Frequently Asked Questions

What is the IUPAC name of [1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone (CID 55871321) is [1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)c3nnn(-c4cccc(Br)c4)c3C)CC2)c1.
What is the InChIKey of [1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is UJMDIFUJLQGKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O/c1-15-5-3-7-18(13-15)25-9-11-26(12-10-25)21(28)20-16(2)27(24-23-20)19-8-4-6-17(22)14-19/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of [1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?
[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 440.35 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55871321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).