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

C21H21ClN6O4 — CID 70690086

IUPAC[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone
SMILESCOc1cccc(-n2nnc(C)c2C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)c1
InChIInChI=1S/C21H21ClN6O4/c1-14-20(27(24-23-14)15-4-3-5-17(12-15)32-2)21(29)26-10-8-25(9-11-26)19-7-6-16(28(30)31)13-18(19)22/h3-7,12-13H,8-11H2,1-2H3
InChIKeyUXLNGXWECHLNLI-UHFFFAOYSA-N
MW456.89 g/mol
LogP3.11
Rot. Bonds5

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

[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone (PubChem CID 70690086) 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-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone
PubChem CID70690086
Molecular FormulaC21H21ClN6O4
Molecular Weight456.89 g/mol
Exact Mass456.13
IUPAC Name[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone
SMILESCOc1cccc(-n2nnc(C)c2C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)c1
InChIInChI=1S/C21H21ClN6O4/c1-14-20(27(24-23-14)15-4-3-5-17(12-15)32-2)21(29)26-10-8-25(9-11-26)19-7-6-16(28(30)31)13-18(19)22/h3-7,12-13H,8-11H2,1-2H3
InChIKeyUXLNGXWECHLNLI-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'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
The IUPAC name of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone (CID 70690086) is [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone.
What is the SMILES notation for [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
The canonical SMILES for [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone is COc1cccc(-n2nnc(C)c2C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)c1.
What is the InChIKey of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
The InChIKey is UXLNGXWECHLNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O4/c1-14-20(27(24-23-14)15-4-3-5-17(12-15)32-2)21(29)26-10-8-25(9-11-26)19-7-6-16(28(30)31)13-18(19)22/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(3-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-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone is sourced from PubChem (CID 70690086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).