5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitro-N-phenylbenzamide

C24H21N7O4 — CID 71453312

IUPAC5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitro-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1cc(N2CCN(C(=O)n3nnc4ccccc43)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H21N7O4/c32-23(25-17-6-2-1-3-7-17)19-16-18(10-11-21(19)31(34)35)28-12-14-29(15-13-28)24(33)30-22-9-5-4-8-20(22)26-27-30/h1-11,16H,12-15H2,(H,25,32)
InChIKeyZKPWWIYOQKBVFK-UHFFFAOYSA-N
MW471.48 g/mol
LogP3.38
Rot. Bonds4

About 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitro-N-phenylbenzamide

5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitro-N-phenylbenzamide (PubChem CID 71453312) has the molecular formula C24H21N7O4 and a molecular weight of 471.48 g/mol. Its IUPAC name is 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitro-N-phenylbenzamide.

Molecular Properties

Compound Name5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitro-N-phenylbenzamide
PubChem CID71453312
Molecular FormulaC24H21N7O4
Molecular Weight471.48 g/mol
Exact Mass471.17
IUPAC Name5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitro-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1cc(N2CCN(C(=O)n3nnc4ccccc43)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H21N7O4/c32-23(25-17-6-2-1-3-7-17)19-16-18(10-11-21(19)31(34)35)28-12-14-29(15-13-28)24(33)30-22-9-5-4-8-20(22)26-27-30/h1-11,16H,12-15H2,(H,25,32)
InChIKeyZKPWWIYOQKBVFK-UHFFFAOYSA-N
XLogP3.38
TPSA126.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitro-N-phenylbenzamide?
The IUPAC name of 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitro-N-phenylbenzamide (CID 71453312) is 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitro-N-phenylbenzamide.
What is the SMILES notation for 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitro-N-phenylbenzamide?
The canonical SMILES for 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitro-N-phenylbenzamide is O=C(Nc1ccccc1)c1cc(N2CCN(C(=O)n3nnc4ccccc43)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitro-N-phenylbenzamide?
The InChIKey is ZKPWWIYOQKBVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O4/c32-23(25-17-6-2-1-3-7-17)19-16-18(10-11-21(19)31(34)35)28-12-14-29(15-13-28)24(33)30-22-9-5-4-8-20(22)26-27-30/h1-11,16H,12-15H2,(H,25,32).
What are the key properties of 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitro-N-phenylbenzamide?
5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitro-N-phenylbenzamide has a molecular weight of 471.48 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitro-N-phenylbenzamide is sourced from PubChem (CID 71453312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).