[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2,6-dimethoxyphenyl)-5-methyltriazol-4-yl]methanone

C22H23ClN6O5 — CID 70681682

IUPAC[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2,6-dimethoxyphenyl)-5-methyltriazol-4-yl]methanone
SMILESCOc1cccc(OC)c1-n1nnc(C)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C22H23ClN6O5/c1-14-20(28(25-24-14)21-18(33-2)5-4-6-19(21)34-3)22(30)27-11-9-26(10-12-27)17-8-7-15(29(31)32)13-16(17)23/h4-8,13H,9-12H2,1-3H3
InChIKeyRMXQMXGOGWIECB-UHFFFAOYSA-N
MW486.92 g/mol
LogP3.12
Rot. Bonds6

About [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2,6-dimethoxyphenyl)-5-methyltriazol-4-yl]methanone

[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2,6-dimethoxyphenyl)-5-methyltriazol-4-yl]methanone (PubChem CID 70681682) has the molecular formula C22H23ClN6O5 and a molecular weight of 486.92 g/mol. Its IUPAC name is [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2,6-dimethoxyphenyl)-5-methyltriazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2,6-dimethoxyphenyl)-5-methyltriazol-4-yl]methanone
PubChem CID70681682
Molecular FormulaC22H23ClN6O5
Molecular Weight486.92 g/mol
Exact Mass486.14
IUPAC Name[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2,6-dimethoxyphenyl)-5-methyltriazol-4-yl]methanone
SMILESCOc1cccc(OC)c1-n1nnc(C)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C22H23ClN6O5/c1-14-20(28(25-24-14)21-18(33-2)5-4-6-19(21)34-3)22(30)27-11-9-26(10-12-27)17-8-7-15(29(31)32)13-16(17)23/h4-8,13H,9-12H2,1-3H3
InChIKeyRMXQMXGOGWIECB-UHFFFAOYSA-N
XLogP3.12
TPSA115.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.92
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 56964013
[4-(2-Chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-ethoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 70681680
[4-(2-Chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-hydroxyphenyl)-5-methyltriazol-4-yl]methanone
CID 70688068
[4-(2-Chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)triazol-4-yl]methanone
CID 70688069
[4-(2-Chloro-4-nitrophenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 70690086
[4-(2-Chloro-4-nitrophenyl)piperazin-1-yl]-[3-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 70694317
[4-(2-Chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-3-(2-propan-2-yloxyphenyl)triazol-4-yl]methanone
CID 70694318
[4-(2-Chloro-4-nitrophenyl)-1,4-diazepan-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 70683800
[4-(2-Chlorophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 70690087
[3-(2-Methoxyphenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 70690088
[4-(2-Chloro-4-nitrophenyl)piperazin-1-yl]-[5-ethyl-3-(2-methoxyphenyl)triazol-4-yl]methanone
CID 70694319
[4-(2-Methoxy-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 70696404

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2,6-dimethoxyphenyl)-5-methyltriazol-4-yl]methanone?
The IUPAC name of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2,6-dimethoxyphenyl)-5-methyltriazol-4-yl]methanone (CID 70681682) is [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2,6-dimethoxyphenyl)-5-methyltriazol-4-yl]methanone.
What is the SMILES notation for [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2,6-dimethoxyphenyl)-5-methyltriazol-4-yl]methanone?
The canonical SMILES for [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2,6-dimethoxyphenyl)-5-methyltriazol-4-yl]methanone is COc1cccc(OC)c1-n1nnc(C)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2,6-dimethoxyphenyl)-5-methyltriazol-4-yl]methanone?
The InChIKey is RMXQMXGOGWIECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O5/c1-14-20(28(25-24-14)21-18(33-2)5-4-6-19(21)34-3)22(30)27-11-9-26(10-12-27)17-8-7-15(29(31)32)13-16(17)23/h4-8,13H,9-12H2,1-3H3.
What are the key properties of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2,6-dimethoxyphenyl)-5-methyltriazol-4-yl]methanone?
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2,6-dimethoxyphenyl)-5-methyltriazol-4-yl]methanone has a molecular weight of 486.92 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2,6-dimethoxyphenyl)-5-methyltriazol-4-yl]methanone is sourced from PubChem (CID 70681682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).