[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-3-(2-propan-2-yloxyphenyl)triazol-4-yl]methanone

C23H25ClN6O4 — CID 70694318

IUPAC[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-3-(2-propan-2-yloxyphenyl)triazol-4-yl]methanone
SMILESCc1nnn(-c2ccccc2OC(C)C)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C23H25ClN6O4/c1-15(2)34-21-7-5-4-6-20(21)29-22(16(3)25-26-29)23(31)28-12-10-27(11-13-28)19-9-8-17(30(32)33)14-18(19)24/h4-9,14-15H,10-13H2,1-3H3
InChIKeyPIUGKYJCXUIFJI-UHFFFAOYSA-N
MW484.94 g/mol
LogP3.89
Rot. Bonds6

About [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-3-(2-propan-2-yloxyphenyl)triazol-4-yl]methanone

[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-3-(2-propan-2-yloxyphenyl)triazol-4-yl]methanone (PubChem CID 70694318) has the molecular formula C23H25ClN6O4 and a molecular weight of 484.94 g/mol. Its IUPAC name is [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-3-(2-propan-2-yloxyphenyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-3-(2-propan-2-yloxyphenyl)triazol-4-yl]methanone
PubChem CID70694318
Molecular FormulaC23H25ClN6O4
Molecular Weight484.94 g/mol
Exact Mass484.16
IUPAC Name[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-3-(2-propan-2-yloxyphenyl)triazol-4-yl]methanone
SMILESCc1nnn(-c2ccccc2OC(C)C)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C23H25ClN6O4/c1-15(2)34-21-7-5-4-6-20(21)29-22(16(3)25-26-29)23(31)28-12-10-27(11-13-28)19-9-8-17(30(32)33)14-18(19)24/h4-9,14-15H,10-13H2,1-3H3
InChIKeyPIUGKYJCXUIFJI-UHFFFAOYSA-N
XLogP3.89
TPSA106.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.94
LogP ≤ 53.89
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'}

Analyze [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-3-(2-propan-2-yloxyphenyl)triazol-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-3-(2-propan-2-yloxyphenyl)triazol-4-yl]methanone?
The IUPAC name of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-3-(2-propan-2-yloxyphenyl)triazol-4-yl]methanone (CID 70694318) is [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-3-(2-propan-2-yloxyphenyl)triazol-4-yl]methanone.
What is the SMILES notation for [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-3-(2-propan-2-yloxyphenyl)triazol-4-yl]methanone?
The canonical SMILES for [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-3-(2-propan-2-yloxyphenyl)triazol-4-yl]methanone is Cc1nnn(-c2ccccc2OC(C)C)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-3-(2-propan-2-yloxyphenyl)triazol-4-yl]methanone?
The InChIKey is PIUGKYJCXUIFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O4/c1-15(2)34-21-7-5-4-6-20(21)29-22(16(3)25-26-29)23(31)28-12-10-27(11-13-28)19-9-8-17(30(32)33)14-18(19)24/h4-9,14-15H,10-13H2,1-3H3.
What are the key properties of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-3-(2-propan-2-yloxyphenyl)triazol-4-yl]methanone?
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-3-(2-propan-2-yloxyphenyl)triazol-4-yl]methanone has a molecular weight of 484.94 g/mol, XLogP of 3.89, 6 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]-[5-methyl-3-(2-propan-2-yloxyphenyl)triazol-4-yl]methanone is sourced from PubChem (CID 70694318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).