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

C21H21ClN6O4 — CID 56964013

IUPAC[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone
SMILESCOc1ccccc1-n1nnc(C)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C21H21ClN6O4/c1-14-20(27(24-23-14)18-5-3-4-6-19(18)32-2)21(29)26-11-9-25(10-12-26)17-8-7-15(28(30)31)13-16(17)22/h3-8,13H,9-12H2,1-2H3
InChIKeyCKSLZVYZWAFDMZ-UHFFFAOYSA-N
MW456.89 g/mol
LogP3.11
Rot. Bonds5

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

[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone (PubChem CID 56964013) 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-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone
PubChem CID56964013
Molecular FormulaC21H21ClN6O4
Molecular Weight456.89 g/mol
Exact Mass456.13
IUPAC Name[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone
SMILESCOc1ccccc1-n1nnc(C)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C21H21ClN6O4/c1-14-20(27(24-23-14)18-5-3-4-6-19(18)32-2)21(29)26-11-9-25(10-12-26)17-8-7-15(28(30)31)13-16(17)22/h3-8,13H,9-12H2,1-2H3
InChIKeyCKSLZVYZWAFDMZ-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-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
The IUPAC name of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone (CID 56964013) is [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone.
What is the SMILES notation for [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
The canonical SMILES for [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone is COc1ccccc1-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-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
The InChIKey is CKSLZVYZWAFDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O4/c1-14-20(27(24-23-14)18-5-3-4-6-19(18)32-2)21(29)26-11-9-25(10-12-26)17-8-7-15(28(30)31)13-16(17)22/h3-8,13H,9-12H2,1-2H3.
What are the key properties of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-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-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone is sourced from PubChem (CID 56964013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).