N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1-(4-nitrophenyl)triazole-4-carboxamide

C23H26ClN7O3 — CID 45482205

IUPACN-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1-(4-nitrophenyl)triazole-4-carboxamide
SMILESO=C(NCCCCN1CCN(c2ccccc2Cl)CC1)c1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C23H26ClN7O3/c24-20-5-1-2-6-22(20)29-15-13-28(14-16-29)12-4-3-11-25-23(32)21-17-30(27-26-21)18-7-9-19(10-8-18)31(33)34/h1-2,5-10,17H,3-4,11-16H2,(H,25,32)
InChIKeyCLZQOEMZAKARGN-UHFFFAOYSA-N
MW483.96 g/mol
LogP3.16
Rot. Bonds9

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

N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1-(4-nitrophenyl)triazole-4-carboxamide (PubChem CID 45482205) has the molecular formula C23H26ClN7O3 and a molecular weight of 483.96 g/mol. Its IUPAC name is N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1-(4-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1-(4-nitrophenyl)triazole-4-carboxamide
PubChem CID45482205
Molecular FormulaC23H26ClN7O3
Molecular Weight483.96 g/mol
Exact Mass483.18
IUPAC NameN-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1-(4-nitrophenyl)triazole-4-carboxamide
SMILESO=C(NCCCCN1CCN(c2ccccc2Cl)CC1)c1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C23H26ClN7O3/c24-20-5-1-2-6-22(20)29-15-13-28(14-16-29)12-4-3-11-25-23(32)21-17-30(27-26-21)18-7-9-19(10-8-18)31(33)34/h1-2,5-10,17H,3-4,11-16H2,(H,25,32)
InChIKeyCLZQOEMZAKARGN-UHFFFAOYSA-N
XLogP3.16
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.96
LogP ≤ 53.16
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-chlorophenyl)piperazin-1-yl]butyl]-1-(4-nitrophenyl)triazole-4-carboxamide?
The IUPAC name of N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1-(4-nitrophenyl)triazole-4-carboxamide (CID 45482205) is N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1-(4-nitrophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1-(4-nitrophenyl)triazole-4-carboxamide?
The canonical SMILES for N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1-(4-nitrophenyl)triazole-4-carboxamide is O=C(NCCCCN1CCN(c2ccccc2Cl)CC1)c1cn(-c2ccc([N+](=O)[O-])cc2)nn1.
What is the InChIKey of N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1-(4-nitrophenyl)triazole-4-carboxamide?
The InChIKey is CLZQOEMZAKARGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN7O3/c24-20-5-1-2-6-22(20)29-15-13-28(14-16-29)12-4-3-11-25-23(32)21-17-30(27-26-21)18-7-9-19(10-8-18)31(33)34/h1-2,5-10,17H,3-4,11-16H2,(H,25,32).
What are the key properties of N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1-(4-nitrophenyl)triazole-4-carboxamide?
N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1-(4-nitrophenyl)triazole-4-carboxamide has a molecular weight of 483.96 g/mol, XLogP of 3.16, 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-chlorophenyl)piperazin-1-yl]butyl]-1-(4-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 45482205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).