1-[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)propyl]-1,2,4-triazole;nitric acid

C17H15Cl3N4O3 — CID 70453607

IUPAC1-[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)propyl]-1,2,4-triazole;nitric acid
SMILESClc1ccc(CC(Cn2cncn2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O
InChIInChI=1S/C17H14Cl3N3.HNO3/c18-14-3-1-12(2-4-14)7-13(9-23-11-21-10-22-23)16-6-5-15(19)8-17(16)20;2-1(3)4/h1-6,8,10-11,13H,7,9H2;(H,2,3,4)
InChIKeyYRVHNUBSOQAVDU-UHFFFAOYSA-N
MW429.69 g/mol
LogP4.92
Rot. Bonds5

About 1-[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)propyl]-1,2,4-triazole;nitric acid

1-[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)propyl]-1,2,4-triazole;nitric acid (PubChem CID 70453607) has the molecular formula C17H15Cl3N4O3 and a molecular weight of 429.69 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)propyl]-1,2,4-triazole;nitric acid.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)propyl]-1,2,4-triazole;nitric acid
PubChem CID70453607
Molecular FormulaC17H15Cl3N4O3
Molecular Weight429.69 g/mol
Exact Mass428.02
IUPAC Name1-[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)propyl]-1,2,4-triazole;nitric acid
SMILESClc1ccc(CC(Cn2cncn2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O
InChIInChI=1S/C17H14Cl3N3.HNO3/c18-14-3-1-12(2-4-14)7-13(9-23-11-21-10-22-23)16-6-5-15(19)8-17(16)20;2-1(3)4/h1-6,8,10-11,13H,7,9H2;(H,2,3,4)
InChIKeyYRVHNUBSOQAVDU-UHFFFAOYSA-N
XLogP4.92
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.69
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)propyl]-1,2,4-triazole;nitric acid?
The IUPAC name of 1-[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)propyl]-1,2,4-triazole;nitric acid (CID 70453607) is 1-[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)propyl]-1,2,4-triazole;nitric acid.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)propyl]-1,2,4-triazole;nitric acid?
The canonical SMILES for 1-[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)propyl]-1,2,4-triazole;nitric acid is Clc1ccc(CC(Cn2cncn2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O.
What is the InChIKey of 1-[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)propyl]-1,2,4-triazole;nitric acid?
The InChIKey is YRVHNUBSOQAVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3N3.HNO3/c18-14-3-1-12(2-4-14)7-13(9-23-11-21-10-22-23)16-6-5-15(19)8-17(16)20;2-1(3)4/h1-6,8,10-11,13H,7,9H2;(H,2,3,4).
What are the key properties of 1-[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)propyl]-1,2,4-triazole;nitric acid?
1-[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)propyl]-1,2,4-triazole;nitric acid has a molecular weight of 429.69 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)propyl]-1,2,4-triazole;nitric acid is sourced from PubChem (CID 70453607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).