1-[2-cyclopentyl-2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazole;nitric acid

C15H18Cl2N4O3 — CID 70453538

IUPAC1-[2-cyclopentyl-2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazole;nitric acid
SMILESClc1ccc(C(Cn2cncn2)C2CCCC2)c(Cl)c1.O=[N+]([O-])O
InChIInChI=1S/C15H17Cl2N3.HNO3/c16-12-5-6-13(15(17)7-12)14(11-3-1-2-4-11)8-20-10-18-9-19-20;2-1(3)4/h5-7,9-11,14H,1-4,8H2;(H,2,3,4)
InChIKeyNNSCNNYIJMQOTJ-UHFFFAOYSA-N
MW373.24 g/mol
LogP4.21
Rot. Bonds4

About 1-[2-cyclopentyl-2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazole;nitric acid

1-[2-cyclopentyl-2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazole;nitric acid (PubChem CID 70453538) has the molecular formula C15H18Cl2N4O3 and a molecular weight of 373.24 g/mol. Its IUPAC name is 1-[2-cyclopentyl-2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazole;nitric acid.

Molecular Properties

Compound Name1-[2-cyclopentyl-2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazole;nitric acid
PubChem CID70453538
Molecular FormulaC15H18Cl2N4O3
Molecular Weight373.24 g/mol
Exact Mass372.08
IUPAC Name1-[2-cyclopentyl-2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazole;nitric acid
SMILESClc1ccc(C(Cn2cncn2)C2CCCC2)c(Cl)c1.O=[N+]([O-])O
InChIInChI=1S/C15H17Cl2N3.HNO3/c16-12-5-6-13(15(17)7-12)14(11-3-1-2-4-11)8-20-10-18-9-19-20;2-1(3)4/h5-7,9-11,14H,1-4,8H2;(H,2,3,4)
InChIKeyNNSCNNYIJMQOTJ-UHFFFAOYSA-N
XLogP4.21
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 54.21
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-[2-cyclopentyl-2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazole;nitric acid?
The IUPAC name of 1-[2-cyclopentyl-2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazole;nitric acid (CID 70453538) is 1-[2-cyclopentyl-2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazole;nitric acid.
What is the SMILES notation for 1-[2-cyclopentyl-2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazole;nitric acid?
The canonical SMILES for 1-[2-cyclopentyl-2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazole;nitric acid is Clc1ccc(C(Cn2cncn2)C2CCCC2)c(Cl)c1.O=[N+]([O-])O.
What is the InChIKey of 1-[2-cyclopentyl-2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazole;nitric acid?
The InChIKey is NNSCNNYIJMQOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N3.HNO3/c16-12-5-6-13(15(17)7-12)14(11-3-1-2-4-11)8-20-10-18-9-19-20;2-1(3)4/h5-7,9-11,14H,1-4,8H2;(H,2,3,4).
What are the key properties of 1-[2-cyclopentyl-2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazole;nitric acid?
1-[2-cyclopentyl-2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazole;nitric acid has a molecular weight of 373.24 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclopentyl-2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazole;nitric acid is sourced from PubChem (CID 70453538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).