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

C20H18Cl2N6O3 — CID 70683797

IUPAC[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methanone
SMILESCc1nnn(-c2ccc(Cl)cc2)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C20H18Cl2N6O3/c1-13-19(27(24-23-13)15-4-2-14(21)3-5-15)20(29)26-10-8-25(9-11-26)18-7-6-16(28(30)31)12-17(18)22/h2-7,12H,8-11H2,1H3
InChIKeyXOVXKSGQCUAJHX-UHFFFAOYSA-N
MW461.31 g/mol
LogP3.75
Rot. Bonds4

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

[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methanone (PubChem CID 70683797) has the molecular formula C20H18Cl2N6O3 and a molecular weight of 461.31 g/mol. Its IUPAC name is [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methanone
PubChem CID70683797
Molecular FormulaC20H18Cl2N6O3
Molecular Weight461.31 g/mol
Exact Mass460.08
IUPAC Name[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methanone
SMILESCc1nnn(-c2ccc(Cl)cc2)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C20H18Cl2N6O3/c1-13-19(27(24-23-13)15-4-2-14(21)3-5-15)20(29)26-10-8-25(9-11-26)18-7-6-16(28(30)31)12-17(18)22/h2-7,12H,8-11H2,1H3
InChIKeyXOVXKSGQCUAJHX-UHFFFAOYSA-N
XLogP3.75
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 53.75
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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Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methanone?
The IUPAC name of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methanone (CID 70683797) is [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methanone.
What is the SMILES notation for [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methanone?
The canonical SMILES for [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methanone is Cc1nnn(-c2ccc(Cl)cc2)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methanone?
The InChIKey is XOVXKSGQCUAJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N6O3/c1-13-19(27(24-23-13)15-4-2-14(21)3-5-15)20(29)26-10-8-25(9-11-26)18-7-6-16(28(30)31)12-17(18)22/h2-7,12H,8-11H2,1H3.
What are the key properties of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methanone?
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methanone has a molecular weight of 461.31 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methanone is sourced from PubChem (CID 70683797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).