[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)triazol-4-yl]methanone

C20H19ClN6O4 — CID 70688069

IUPAC[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)triazol-4-yl]methanone
SMILESCOc1ccccc1-n1nncc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C20H19ClN6O4/c1-31-19-5-3-2-4-17(19)26-18(13-22-23-26)20(28)25-10-8-24(9-11-25)16-7-6-14(27(29)30)12-15(16)21/h2-7,12-13H,8-11H2,1H3
InChIKeyWDRIQKPEYQONNT-UHFFFAOYSA-N
MW442.86 g/mol
LogP2.80
Rot. Bonds5

About [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)triazol-4-yl]methanone

[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)triazol-4-yl]methanone (PubChem CID 70688069) has the molecular formula C20H19ClN6O4 and a molecular weight of 442.86 g/mol. Its IUPAC name is [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)triazol-4-yl]methanone
PubChem CID70688069
Molecular FormulaC20H19ClN6O4
Molecular Weight442.86 g/mol
Exact Mass442.12
IUPAC Name[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)triazol-4-yl]methanone
SMILESCOc1ccccc1-n1nncc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C20H19ClN6O4/c1-31-19-5-3-2-4-17(19)26-18(13-22-23-26)20(28)25-10-8-24(9-11-25)16-7-6-14(27(29)30)12-15(16)21/h2-7,12-13H,8-11H2,1H3
InChIKeyWDRIQKPEYQONNT-UHFFFAOYSA-N
XLogP2.80
TPSA106.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.86
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methoxyphenyl)piperazin-1-yl]-[1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]methanone
CID 4240574
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 2880547
[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 5187660
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-1-(2-methylphenyl)triazol-4-yl]methanone
CID 66551460
[1-(4-fluorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42762222
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
[1-(2-bromophenyl)-5-methyltriazol-4-yl]-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
CID 66551848
1-[2-[4-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]phenyl]ethanone
CID 66551459
[3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4261656
azanium 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-nitrobenzoate
CID 132797537
(4-bromo-3-methoxynaphthalen-2-yl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
CID 17116482
[4-(2-chlorophenyl)piperazin-1-yl]-[3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]methanone
CID 3410108

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)triazol-4-yl]methanone?
The IUPAC name of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)triazol-4-yl]methanone (CID 70688069) is [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)triazol-4-yl]methanone.
What is the SMILES notation for [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)triazol-4-yl]methanone?
The canonical SMILES for [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)triazol-4-yl]methanone is COc1ccccc1-n1nncc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)triazol-4-yl]methanone?
The InChIKey is WDRIQKPEYQONNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O4/c1-31-19-5-3-2-4-17(19)26-18(13-22-23-26)20(28)25-10-8-24(9-11-25)16-7-6-14(27(29)30)12-15(16)21/h2-7,12-13H,8-11H2,1H3.
What are the key properties of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)triazol-4-yl]methanone?
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)triazol-4-yl]methanone has a molecular weight of 442.86 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)triazol-4-yl]methanone is sourced from PubChem (CID 70688069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).