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

C14H18Cl2N4O3 — CID 70453532

IUPAC1-[2-(2,4-dichlorophenyl)-4-methylpentyl]-1,2,4-triazole;nitric acid
SMILESCC(C)CC(Cn1cncn1)c1ccc(Cl)cc1Cl.O=[N+]([O-])O
InChIInChI=1S/C14H17Cl2N3.HNO3/c1-10(2)5-11(7-19-9-17-8-18-19)13-4-3-12(15)6-14(13)16;2-1(3)4/h3-4,6,8-11H,5,7H2,1-2H3;(H,2,3,4)
InChIKeyCKLVLCCPGZTDGY-UHFFFAOYSA-N
MW361.23 g/mol
LogP4.07
Rot. Bonds5

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

1-[2-(2,4-dichlorophenyl)-4-methylpentyl]-1,2,4-triazole;nitric acid (PubChem CID 70453532) has the molecular formula C14H18Cl2N4O3 and a molecular weight of 361.23 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenyl)-4-methylpentyl]-1,2,4-triazole;nitric acid.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenyl)-4-methylpentyl]-1,2,4-triazole;nitric acid
PubChem CID70453532
Molecular FormulaC14H18Cl2N4O3
Molecular Weight361.23 g/mol
Exact Mass360.08
IUPAC Name1-[2-(2,4-dichlorophenyl)-4-methylpentyl]-1,2,4-triazole;nitric acid
SMILESCC(C)CC(Cn1cncn1)c1ccc(Cl)cc1Cl.O=[N+]([O-])O
InChIInChI=1S/C14H17Cl2N3.HNO3/c1-10(2)5-11(7-19-9-17-8-18-19)13-4-3-12(15)6-14(13)16;2-1(3)4/h3-4,6,8-11H,5,7H2,1-2H3;(H,2,3,4)
InChIKeyCKLVLCCPGZTDGY-UHFFFAOYSA-N
XLogP4.07
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.23
LogP ≤ 54.07
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-(2,4-dichlorophenyl)-4-methylpentyl]-1,2,4-triazole;nitric acid?
The IUPAC name of 1-[2-(2,4-dichlorophenyl)-4-methylpentyl]-1,2,4-triazole;nitric acid (CID 70453532) is 1-[2-(2,4-dichlorophenyl)-4-methylpentyl]-1,2,4-triazole;nitric acid.
What is the SMILES notation for 1-[2-(2,4-dichlorophenyl)-4-methylpentyl]-1,2,4-triazole;nitric acid?
The canonical SMILES for 1-[2-(2,4-dichlorophenyl)-4-methylpentyl]-1,2,4-triazole;nitric acid is CC(C)CC(Cn1cncn1)c1ccc(Cl)cc1Cl.O=[N+]([O-])O.
What is the InChIKey of 1-[2-(2,4-dichlorophenyl)-4-methylpentyl]-1,2,4-triazole;nitric acid?
The InChIKey is CKLVLCCPGZTDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3.HNO3/c1-10(2)5-11(7-19-9-17-8-18-19)13-4-3-12(15)6-14(13)16;2-1(3)4/h3-4,6,8-11H,5,7H2,1-2H3;(H,2,3,4).
What are the key properties of 1-[2-(2,4-dichlorophenyl)-4-methylpentyl]-1,2,4-triazole;nitric acid?
1-[2-(2,4-dichlorophenyl)-4-methylpentyl]-1,2,4-triazole;nitric acid has a molecular weight of 361.23 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenyl)-4-methylpentyl]-1,2,4-triazole;nitric acid is sourced from PubChem (CID 70453532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).