[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(3-chlorophenyl)methanone

C21H19BrClN5O2 — CID 55870848

IUPAC[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(3-chlorophenyl)methanone
SMILESCc1c(C(=O)N2CCN(C(=O)c3cccc(Cl)c3)CC2)nnn1-c1cccc(Br)c1
InChIInChI=1S/C21H19BrClN5O2/c1-14-19(24-25-28(14)18-7-3-5-16(22)13-18)21(30)27-10-8-26(9-11-27)20(29)15-4-2-6-17(23)12-15/h2-7,12-13H,8-11H2,1H3
InChIKeyFRYXPRSAHUCOIQ-UHFFFAOYSA-N
MW488.77 g/mol
LogP3.59
Rot. Bonds3

About [4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(3-chlorophenyl)methanone

[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(3-chlorophenyl)methanone (PubChem CID 55870848) has the molecular formula C21H19BrClN5O2 and a molecular weight of 488.77 g/mol. Its IUPAC name is [4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(3-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(3-chlorophenyl)methanone
PubChem CID55870848
Molecular FormulaC21H19BrClN5O2
Molecular Weight488.77 g/mol
Exact Mass487.04
IUPAC Name[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(3-chlorophenyl)methanone
SMILESCc1c(C(=O)N2CCN(C(=O)c3cccc(Cl)c3)CC2)nnn1-c1cccc(Br)c1
InChIInChI=1S/C21H19BrClN5O2/c1-14-19(24-25-28(14)18-7-3-5-16(22)13-18)21(30)27-10-8-26(9-11-27)20(29)15-4-2-6-17(23)12-15/h2-7,12-13H,8-11H2,1H3
InChIKeyFRYXPRSAHUCOIQ-UHFFFAOYSA-N
XLogP3.59
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.77
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 55871321
[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]-(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
[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 55884201
[(3R)-3-aminopyrrolidin-1-yl]-[1-(3-bromophenyl)-5-methyltriazol-4-yl]methanone
CID 119410041
[1-(3-chlorophenyl)-5-methyltriazol-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 55876005
(3-methoxyphenyl)-[4-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]piperazin-1-yl]methanone
CID 55885758
1-(3-bromophenyl)-5-(3-chlorophenyl)triazole-4-carboxylic acid
CID 112707644
[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 38043269
1-[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]ethanone
CID 39888524
[1-(3-bromophenyl)-5-methyltriazol-4-yl]-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 48690527

Frequently Asked Questions

What is the IUPAC name of [4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(3-chlorophenyl)methanone?
The IUPAC name of [4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(3-chlorophenyl)methanone (CID 55870848) is [4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(3-chlorophenyl)methanone.
What is the SMILES notation for [4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(3-chlorophenyl)methanone?
The canonical SMILES for [4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(3-chlorophenyl)methanone is Cc1c(C(=O)N2CCN(C(=O)c3cccc(Cl)c3)CC2)nnn1-c1cccc(Br)c1.
What is the InChIKey of [4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(3-chlorophenyl)methanone?
The InChIKey is FRYXPRSAHUCOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClN5O2/c1-14-19(24-25-28(14)18-7-3-5-16(22)13-18)21(30)27-10-8-26(9-11-27)20(29)15-4-2-6-17(23)12-15/h2-7,12-13H,8-11H2,1H3.
What are the key properties of [4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(3-chlorophenyl)methanone?
[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(3-chlorophenyl)methanone has a molecular weight of 488.77 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(3-chlorophenyl)methanone is sourced from PubChem (CID 55870848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).