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

C21H21Cl2N7O3 — CID 45482204

IUPACN-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1-(4-nitrophenyl)triazole-4-carboxamide
SMILESO=C(NCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C21H21Cl2N7O3/c22-17-2-1-3-19(20(17)23)28-12-10-27(11-13-28)9-8-24-21(31)18-14-29(26-25-18)15-4-6-16(7-5-15)30(32)33/h1-7,14H,8-13H2,(H,24,31)
InChIKeyGNTODRQRXZHAJD-UHFFFAOYSA-N
MW490.35 g/mol
LogP3.03
Rot. Bonds7

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

N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1-(4-nitrophenyl)triazole-4-carboxamide (PubChem CID 45482204) has the molecular formula C21H21Cl2N7O3 and a molecular weight of 490.35 g/mol. Its IUPAC name is N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1-(4-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1-(4-nitrophenyl)triazole-4-carboxamide
PubChem CID45482204
Molecular FormulaC21H21Cl2N7O3
Molecular Weight490.35 g/mol
Exact Mass489.11
IUPAC NameN-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1-(4-nitrophenyl)triazole-4-carboxamide
SMILESO=C(NCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C21H21Cl2N7O3/c22-17-2-1-3-19(20(17)23)28-12-10-27(11-13-28)9-8-24-21(31)18-14-29(26-25-18)15-4-6-16(7-5-15)30(32)33/h1-7,14H,8-13H2,(H,24,31)
InChIKeyGNTODRQRXZHAJD-UHFFFAOYSA-N
XLogP3.03
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.35
LogP ≤ 53.03
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 N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1-(4-nitrophenyl)triazole-4-carboxamide?
The IUPAC name of N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1-(4-nitrophenyl)triazole-4-carboxamide (CID 45482204) is N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1-(4-nitrophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1-(4-nitrophenyl)triazole-4-carboxamide?
The canonical SMILES for N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1-(4-nitrophenyl)triazole-4-carboxamide is O=C(NCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cn(-c2ccc([N+](=O)[O-])cc2)nn1.
What is the InChIKey of N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1-(4-nitrophenyl)triazole-4-carboxamide?
The InChIKey is GNTODRQRXZHAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N7O3/c22-17-2-1-3-19(20(17)23)28-12-10-27(11-13-28)9-8-24-21(31)18-14-29(26-25-18)15-4-6-16(7-5-15)30(32)33/h1-7,14H,8-13H2,(H,24,31).
What are the key properties of N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1-(4-nitrophenyl)triazole-4-carboxamide?
N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1-(4-nitrophenyl)triazole-4-carboxamide has a molecular weight of 490.35 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1-(4-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 45482204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).