1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine

C10H7F2N5O3 — CID 2311769

IUPAC1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESO=[N+]([O-])c1ccc(OC(F)F)c(C=Nn2cnnc2)c1
InChIInChI=1S/C10H7F2N5O3/c11-10(12)20-9-2-1-8(17(18)19)3-7(9)4-15-16-5-13-14-6-16/h1-6,10H
InChIKeyZDZCAJINHKJYMZ-UHFFFAOYSA-N
MW283.19 g/mol
LogP1.67
Rot. Bonds5

About 1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine

1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 2311769) has the molecular formula C10H7F2N5O3 and a molecular weight of 283.19 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID2311769
Molecular FormulaC10H7F2N5O3
Molecular Weight283.19 g/mol
Exact Mass283.05
IUPAC Name1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESO=[N+]([O-])c1ccc(OC(F)F)c(C=Nn2cnnc2)c1
InChIInChI=1S/C10H7F2N5O3/c11-10(12)20-9-2-1-8(17(18)19)3-7(9)4-15-16-5-13-14-6-16/h1-6,10H
InChIKeyZDZCAJINHKJYMZ-UHFFFAOYSA-N
XLogP1.67
TPSA95.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.19
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(2-chloro-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6861205
1-[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 4613385
1-[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2275373
1-[2-(difluoromethoxy)-5-nitrophenyl]-N-pyridin-4-ylmethanimine
CID 21178302
5-nitro-2-[(Z)-1,2,4-triazol-4-yliminomethyl]phenol
CID 136759510
(E)-1-(5-nitro-2-phenylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 21381198
1-(5-nitro-2-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 23884700
(E)-1-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 21381196
N-[[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]benzamide
CID 3325601
N-[(Z)-[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-1-methylbenzimidazol-2-amine
CID 6298016
1-(2,4-dimethoxy-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 758976
(Z)-1-[5-nitro-2-[(1S,4R)-4,5,5-trimethyl-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 124529988

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of 1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 2311769) is 1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for 1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for 1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine is O=[N+]([O-])c1ccc(OC(F)F)c(C=Nn2cnnc2)c1.
What is the InChIKey of 1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is ZDZCAJINHKJYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2N5O3/c11-10(12)20-9-2-1-8(17(18)19)3-7(9)4-15-16-5-13-14-6-16/h1-6,10H.
What are the key properties of 1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 283.19 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 2311769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).