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

C21H21ClN6O4 — CID 70694317

IUPAC[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone
SMILESCOc1ccc(-n2nnc(C)c2C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)cc1
InChIInChI=1S/C21H21ClN6O4/c1-14-20(27(24-23-14)15-3-6-17(32-2)7-4-15)21(29)26-11-9-25(10-12-26)19-8-5-16(28(30)31)13-18(19)22/h3-8,13H,9-12H2,1-2H3
InChIKeyVQQYETWZSUEANW-UHFFFAOYSA-N
MW456.89 g/mol
LogP3.11
Rot. Bonds5

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

[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone (PubChem CID 70694317) has the molecular formula C21H21ClN6O4 and a molecular weight of 456.89 g/mol. Its IUPAC name is [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone
PubChem CID70694317
Molecular FormulaC21H21ClN6O4
Molecular Weight456.89 g/mol
Exact Mass456.13
IUPAC Name[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone
SMILESCOc1ccc(-n2nnc(C)c2C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)cc1
InChIInChI=1S/C21H21ClN6O4/c1-14-20(27(24-23-14)15-3-6-17(32-2)7-4-15)21(29)26-11-9-25(10-12-26)19-8-5-16(28(30)31)13-18(19)22/h3-8,13H,9-12H2,1-2H3
InChIKeyVQQYETWZSUEANW-UHFFFAOYSA-N
XLogP3.11
TPSA106.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.89
LogP ≤ 53.11
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]-[3-(4-methoxyphenyl)-5-methyltriazol-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]-[3-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
The IUPAC name of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone (CID 70694317) is [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone.
What is the SMILES notation for [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
The canonical SMILES for [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone is COc1ccc(-n2nnc(C)c2C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)cc1.
What is the InChIKey of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
The InChIKey is VQQYETWZSUEANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O4/c1-14-20(27(24-23-14)15-3-6-17(32-2)7-4-15)21(29)26-11-9-25(10-12-26)19-8-5-16(28(30)31)13-18(19)22/h3-8,13H,9-12H2,1-2H3.
What are the key properties of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone has a molecular weight of 456.89 g/mol, XLogP of 3.11, 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-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone is sourced from PubChem (CID 70694317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).