1-[(Z)-1-[4-(3-chlorophenoxy)butoxy]-1-(2,4-difluorophenyl)prop-1-en-2-yl]-1,2,4-triazole;nitric acid

C21H21ClF2N4O5 — CID 70692477

IUPAC1-[(Z)-1-[4-(3-chlorophenoxy)butoxy]-1-(2,4-difluorophenyl)prop-1-en-2-yl]-1,2,4-triazole;nitric acid
SMILESC/C(=C(/OCCCCOc1cccc(Cl)c1)c1ccc(F)cc1F)n1cncn1.O=[N+]([O-])O
InChIInChI=1S/C21H20ClF2N3O2.HNO3/c1-15(27-14-25-13-26-27)21(19-8-7-17(23)12-20(19)24)29-10-3-2-9-28-18-6-4-5-16(22)11-18;2-1(3)4/h4-8,11-14H,2-3,9-10H2,1H3;(H,2,3,4)/b21-15-;
InChIKeyWEKDQIJFJODWRX-XGRJIHFXSA-N
MW482.87 g/mol
LogP5.08
Rot. Bonds9

About 1-[(Z)-1-[4-(3-chlorophenoxy)butoxy]-1-(2,4-difluorophenyl)prop-1-en-2-yl]-1,2,4-triazole;nitric acid

1-[(Z)-1-[4-(3-chlorophenoxy)butoxy]-1-(2,4-difluorophenyl)prop-1-en-2-yl]-1,2,4-triazole;nitric acid (PubChem CID 70692477) has the molecular formula C21H21ClF2N4O5 and a molecular weight of 482.87 g/mol. Its IUPAC name is 1-[(Z)-1-[4-(3-chlorophenoxy)butoxy]-1-(2,4-difluorophenyl)prop-1-en-2-yl]-1,2,4-triazole;nitric acid.

Molecular Properties

Compound Name1-[(Z)-1-[4-(3-chlorophenoxy)butoxy]-1-(2,4-difluorophenyl)prop-1-en-2-yl]-1,2,4-triazole;nitric acid
PubChem CID70692477
Molecular FormulaC21H21ClF2N4O5
Molecular Weight482.87 g/mol
Exact Mass482.12
IUPAC Name1-[(Z)-1-[4-(3-chlorophenoxy)butoxy]-1-(2,4-difluorophenyl)prop-1-en-2-yl]-1,2,4-triazole;nitric acid
SMILESC/C(=C(/OCCCCOc1cccc(Cl)c1)c1ccc(F)cc1F)n1cncn1.O=[N+]([O-])O
InChIInChI=1S/C21H20ClF2N3O2.HNO3/c1-15(27-14-25-13-26-27)21(19-8-7-17(23)12-20(19)24)29-10-3-2-9-28-18-6-4-5-16(22)11-18;2-1(3)4/h4-8,11-14H,2-3,9-10H2,1H3;(H,2,3,4)/b21-15-;
InChIKeyWEKDQIJFJODWRX-XGRJIHFXSA-N
XLogP5.08
TPSA112.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.87
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(Z)-1-[4-(3-chlorophenoxy)butoxy]-1-(2,4-difluorophenyl)prop-1-en-2-yl]-1,2,4-triazole;nitric acid?
The IUPAC name of 1-[(Z)-1-[4-(3-chlorophenoxy)butoxy]-1-(2,4-difluorophenyl)prop-1-en-2-yl]-1,2,4-triazole;nitric acid (CID 70692477) is 1-[(Z)-1-[4-(3-chlorophenoxy)butoxy]-1-(2,4-difluorophenyl)prop-1-en-2-yl]-1,2,4-triazole;nitric acid.
What is the SMILES notation for 1-[(Z)-1-[4-(3-chlorophenoxy)butoxy]-1-(2,4-difluorophenyl)prop-1-en-2-yl]-1,2,4-triazole;nitric acid?
The canonical SMILES for 1-[(Z)-1-[4-(3-chlorophenoxy)butoxy]-1-(2,4-difluorophenyl)prop-1-en-2-yl]-1,2,4-triazole;nitric acid is C/C(=C(/OCCCCOc1cccc(Cl)c1)c1ccc(F)cc1F)n1cncn1.O=[N+]([O-])O.
What is the InChIKey of 1-[(Z)-1-[4-(3-chlorophenoxy)butoxy]-1-(2,4-difluorophenyl)prop-1-en-2-yl]-1,2,4-triazole;nitric acid?
The InChIKey is WEKDQIJFJODWRX-XGRJIHFXSA-N. The full InChI is InChI=1S/C21H20ClF2N3O2.HNO3/c1-15(27-14-25-13-26-27)21(19-8-7-17(23)12-20(19)24)29-10-3-2-9-28-18-6-4-5-16(22)11-18;2-1(3)4/h4-8,11-14H,2-3,9-10H2,1H3;(H,2,3,4)/b21-15-;.
What are the key properties of 1-[(Z)-1-[4-(3-chlorophenoxy)butoxy]-1-(2,4-difluorophenyl)prop-1-en-2-yl]-1,2,4-triazole;nitric acid?
1-[(Z)-1-[4-(3-chlorophenoxy)butoxy]-1-(2,4-difluorophenyl)prop-1-en-2-yl]-1,2,4-triazole;nitric acid has a molecular weight of 482.87 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-[4-(3-chlorophenoxy)butoxy]-1-(2,4-difluorophenyl)prop-1-en-2-yl]-1,2,4-triazole;nitric acid is sourced from PubChem (CID 70692477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).