N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-(4-nitrophenyl)triazole-4-carboxamide

C23H25Cl2N7O3 — CID 45482152

IUPACN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-(4-nitrophenyl)triazole-4-carboxamide
SMILESO=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C23H25Cl2N7O3/c24-19-4-3-5-21(22(19)25)30-14-12-29(13-15-30)11-2-1-10-26-23(33)20-16-31(28-27-20)17-6-8-18(9-7-17)32(34)35/h3-9,16H,1-2,10-15H2,(H,26,33)
InChIKeyFFDHLEGSHFJYQA-UHFFFAOYSA-N
MW518.41 g/mol
LogP3.81
Rot. Bonds9

About N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-(4-nitrophenyl)triazole-4-carboxamide

N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-(4-nitrophenyl)triazole-4-carboxamide (PubChem CID 45482152) has the molecular formula C23H25Cl2N7O3 and a molecular weight of 518.41 g/mol. Its IUPAC name is N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-(4-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-(4-nitrophenyl)triazole-4-carboxamide
PubChem CID45482152
Molecular FormulaC23H25Cl2N7O3
Molecular Weight518.41 g/mol
Exact Mass517.14
IUPAC NameN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-(4-nitrophenyl)triazole-4-carboxamide
SMILESO=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C23H25Cl2N7O3/c24-19-4-3-5-21(22(19)25)30-14-12-29(13-15-30)11-2-1-10-26-23(33)20-16-31(28-27-20)17-6-8-18(9-7-17)32(34)35/h3-9,16H,1-2,10-15H2,(H,26,33)
InChIKeyFFDHLEGSHFJYQA-UHFFFAOYSA-N
XLogP3.81
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-(4-nitrophenyl)triazole-4-carboxamide?
The IUPAC name of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-(4-nitrophenyl)triazole-4-carboxamide (CID 45482152) is N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-(4-nitrophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-(4-nitrophenyl)triazole-4-carboxamide?
The canonical SMILES for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-(4-nitrophenyl)triazole-4-carboxamide is O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cn(-c2ccc([N+](=O)[O-])cc2)nn1.
What is the InChIKey of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-(4-nitrophenyl)triazole-4-carboxamide?
The InChIKey is FFDHLEGSHFJYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N7O3/c24-19-4-3-5-21(22(19)25)30-14-12-29(13-15-30)11-2-1-10-26-23(33)20-16-31(28-27-20)17-6-8-18(9-7-17)32(34)35/h3-9,16H,1-2,10-15H2,(H,26,33).
What are the key properties of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-(4-nitrophenyl)triazole-4-carboxamide?
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-(4-nitrophenyl)triazole-4-carboxamide has a molecular weight of 518.41 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-(4-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 45482152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).