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

C20H19BrN6O3 — CID 55884201

IUPAC[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)nnn1-c1cccc(Br)c1
InChIInChI=1S/C20H19BrN6O3/c1-14-19(22-23-26(14)18-4-2-3-15(21)13-18)20(28)25-11-9-24(10-12-25)16-5-7-17(8-6-16)27(29)30/h2-8,13H,9-12H2,1H3
InChIKeyLBEUROWNXGMJTM-UHFFFAOYSA-N
MW471.32 g/mol
LogP3.21
Rot. Bonds4

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

[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 55884201) has the molecular formula C20H19BrN6O3 and a molecular weight of 471.32 g/mol. Its IUPAC name is [1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID55884201
Molecular FormulaC20H19BrN6O3
Molecular Weight471.32 g/mol
Exact Mass470.07
IUPAC Name[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)nnn1-c1cccc(Br)c1
InChIInChI=1S/C20H19BrN6O3/c1-14-19(22-23-26(14)18-4-2-3-15(21)13-18)20(28)25-11-9-24(10-12-25)16-5-7-17(8-6-16)27(29)30/h2-8,13H,9-12H2,1H3
InChIKeyLBEUROWNXGMJTM-UHFFFAOYSA-N
XLogP3.21
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.32
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 55871321
[4-(3-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 112809128
[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
[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(3-chlorophenyl)methanone
CID 55870848
[1-(2-bromophenyl)-5-methyltriazol-4-yl]-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
CID 66551848
[(3R)-3-aminopyrrolidin-1-yl]-[1-(3-bromophenyl)-5-methyltriazol-4-yl]methanone
CID 119410041
1-[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-4-methylpentan-1-one
CID 55922392
[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 31858108
2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55607637
[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 31768948
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 55515876

Frequently Asked Questions

What is the IUPAC name of [1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 55884201) is [1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is Cc1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)nnn1-c1cccc(Br)c1.
What is the InChIKey of [1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is LBEUROWNXGMJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN6O3/c1-14-19(22-23-26(14)18-4-2-3-15(21)13-18)20(28)25-11-9-24(10-12-25)16-5-7-17(8-6-16)27(29)30/h2-8,13H,9-12H2,1H3.
What are the key properties of [1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 471.32 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55884201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).