[1-(2-bromophenyl)-5-methyltriazol-4-yl]-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone

C20H18BrClN6O3 — CID 66551848

IUPAC[1-(2-bromophenyl)-5-methyltriazol-4-yl]-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)nnn1-c1ccccc1Br
InChIInChI=1S/C20H18BrClN6O3/c1-13-19(23-24-27(13)17-5-3-2-4-15(17)21)20(29)26-10-8-25(9-11-26)18-7-6-14(28(30)31)12-16(18)22/h2-7,12H,8-11H2,1H3
InChIKeyQGIVBNIQNMNGPO-UHFFFAOYSA-N
MW505.76 g/mol
LogP3.86
Rot. Bonds4

About [1-(2-bromophenyl)-5-methyltriazol-4-yl]-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone

[1-(2-bromophenyl)-5-methyltriazol-4-yl]-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 66551848) has the molecular formula C20H18BrClN6O3 and a molecular weight of 505.76 g/mol. Its IUPAC name is [1-(2-bromophenyl)-5-methyltriazol-4-yl]-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2-bromophenyl)-5-methyltriazol-4-yl]-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID66551848
Molecular FormulaC20H18BrClN6O3
Molecular Weight505.76 g/mol
Exact Mass504.03
IUPAC Name[1-(2-bromophenyl)-5-methyltriazol-4-yl]-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)nnn1-c1ccccc1Br
InChIInChI=1S/C20H18BrClN6O3/c1-13-19(23-24-27(13)17-5-3-2-4-15(17)21)20(29)26-10-8-25(9-11-26)18-7-6-14(28(30)31)12-16(18)22/h2-7,12H,8-11H2,1H3
InChIKeyQGIVBNIQNMNGPO-UHFFFAOYSA-N
XLogP3.86
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.76
LogP ≤ 53.86
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

[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-1-(2-methylphenyl)triazol-4-yl]methanone
CID 66551460
1-[2-[4-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]phenyl]ethanone
CID 66551459
(3-bromophenyl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
CID 2888815
[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 55884201
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)triazol-4-yl]methanone
CID 70688069
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992
[4-(3-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 112809128
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
(2-bromophenyl)-[4-(2-chloro-4-nitrophenyl)-2,6-dimethylpiperazin-1-yl]methanone
CID 2919949
1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone
CID 4117461
(4-bromo-3-methoxynaphthalen-2-yl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
CID 17116482

Frequently Asked Questions

What is the IUPAC name of [1-(2-bromophenyl)-5-methyltriazol-4-yl]-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(2-bromophenyl)-5-methyltriazol-4-yl]-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone (CID 66551848) is [1-(2-bromophenyl)-5-methyltriazol-4-yl]-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(2-bromophenyl)-5-methyltriazol-4-yl]-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(2-bromophenyl)-5-methyltriazol-4-yl]-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone is Cc1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)nnn1-c1ccccc1Br.
What is the InChIKey of [1-(2-bromophenyl)-5-methyltriazol-4-yl]-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is QGIVBNIQNMNGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClN6O3/c1-13-19(23-24-27(13)17-5-3-2-4-15(17)21)20(29)26-10-8-25(9-11-26)18-7-6-14(28(30)31)12-16(18)22/h2-7,12H,8-11H2,1H3.
What are the key properties of [1-(2-bromophenyl)-5-methyltriazol-4-yl]-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone?
[1-(2-bromophenyl)-5-methyltriazol-4-yl]-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 505.76 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bromophenyl)-5-methyltriazol-4-yl]-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 66551848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).