N-[(2,4-difluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine;nitric acid

C15H18F2N8O3 — CID 52946854

IUPACN-[(2,4-difluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine;nitric acid
SMILESFc1ccc(CN(CCn2cncn2)CCn2cncn2)c(F)c1.O=[N+]([O-])O
InChIInChI=1S/C15H17F2N7.HNO3/c16-14-2-1-13(15(17)7-14)8-22(3-5-23-11-18-9-20-23)4-6-24-12-19-10-21-24;2-1(3)4/h1-2,7,9-12H,3-6,8H2;(H,2,3,4)
InChIKeyVPLJHFUWBUDGPB-UHFFFAOYSA-N
MW396.36 g/mol
LogP1.00
Rot. Bonds8

About N-[(2,4-difluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine;nitric acid

N-[(2,4-difluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine;nitric acid (PubChem CID 52946854) has the molecular formula C15H18F2N8O3 and a molecular weight of 396.36 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine;nitric acid.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine;nitric acid
PubChem CID52946854
Molecular FormulaC15H18F2N8O3
Molecular Weight396.36 g/mol
Exact Mass396.15
IUPAC NameN-[(2,4-difluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine;nitric acid
SMILESFc1ccc(CN(CCn2cncn2)CCn2cncn2)c(F)c1.O=[N+]([O-])O
InChIInChI=1S/C15H17F2N7.HNO3/c16-14-2-1-13(15(17)7-14)8-22(3-5-23-11-18-9-20-23)4-6-24-12-19-10-21-24;2-1(3)4/h1-2,7,9-12H,3-6,8H2;(H,2,3,4)
InChIKeyVPLJHFUWBUDGPB-UHFFFAOYSA-N
XLogP1.00
TPSA128.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-difluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine;nitric acid?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine;nitric acid (CID 52946854) is N-[(2,4-difluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine;nitric acid.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine;nitric acid?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine;nitric acid is Fc1ccc(CN(CCn2cncn2)CCn2cncn2)c(F)c1.O=[N+]([O-])O.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine;nitric acid?
The InChIKey is VPLJHFUWBUDGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N7.HNO3/c16-14-2-1-13(15(17)7-14)8-22(3-5-23-11-18-9-20-23)4-6-24-12-19-10-21-24;2-1(3)4/h1-2,7,9-12H,3-6,8H2;(H,2,3,4).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine;nitric acid?
N-[(2,4-difluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine;nitric acid has a molecular weight of 396.36 g/mol, XLogP of 1.00, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine;nitric acid is sourced from PubChem (CID 52946854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).