N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide

C12H11F2N5O2 — CID 6900252

IUPACN-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)N/N=C/c1ccccc1OC(F)F
InChIInChI=1S/C12H11F2N5O2/c13-12(14)21-10-4-2-1-3-9(10)5-16-18-11(20)6-19-8-15-7-17-19/h1-5,7-8,12H,6H2,(H,18,20)/b16-5+
InChIKeyFZEVCPWYHNXXLM-FZSIALSZSA-N
MW295.25 g/mol
LogP1.03
Rot. Bonds6

About N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide

N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 6900252) has the molecular formula C12H11F2N5O2 and a molecular weight of 295.25 g/mol. Its IUPAC name is N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID6900252
Molecular FormulaC12H11F2N5O2
Molecular Weight295.25 g/mol
Exact Mass295.09
IUPAC NameN-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)N/N=C/c1ccccc1OC(F)F
InChIInChI=1S/C12H11F2N5O2/c13-12(14)21-10-4-2-1-3-9(10)5-16-18-11(20)6-19-8-15-7-17-19/h1-5,7-8,12H,6H2,(H,18,20)/b16-5+
InChIKeyFZEVCPWYHNXXLM-FZSIALSZSA-N
XLogP1.03
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[(E)-(2-hydroxyphenyl)methylidene]-2-(1H-1,2,4-triazol-1-yl)acetohydrazide
CID 135576419
N'-[(E)-(2-Methoxyphenyl)methylidene]-2-(3-nitro-1H-1,2,4-triazol-1-YL)acetohydrazide
CID 9643469
N'-[(E)-(4-methoxyphenyl)methylidene]-2-(1H-1,2,4-triazol-1-yl)acetohydrazide
CID 9557783
N-[2-(difluoromethoxy)benzylidene]-N-(4H-1,2,4-triazol-4-yl)amine
CID 6899681
1-[2-Methyl-3-[2-(trifluoromethoxy)phenyl]cyclohepta-1,3,6-trien-1-yl]-1,2,4-triazole-3-carboxamide
CID 142942835
[1,2,4]Triazol-1-yl-acetic acid (4-hydroxybenzylidene)hydrazide
CID 135576421
N-[(2-methoxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 4028550
2-(3-nitro-1H-1,2,4-triazol-1-yl)-N'-[(E)-(3-phenoxyphenyl)methylidene]acetohydrazide
CID 9565168
1-[2-(difluoromethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2315444
N-[[2-(difluoromethoxy)phenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
CID 2323526
N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide
CID 4773196
(Z)-1-[2-(difluoromethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 5666882

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide (CID 6900252) is N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide is O=C(Cn1cncn1)N/N=C/c1ccccc1OC(F)F.
What is the InChIKey of N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is FZEVCPWYHNXXLM-FZSIALSZSA-N. The full InChI is InChI=1S/C12H11F2N5O2/c13-12(14)21-10-4-2-1-3-9(10)5-16-18-11(20)6-19-8-15-7-17-19/h1-5,7-8,12H,6H2,(H,18,20)/b16-5+.
What are the key properties of N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 295.25 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 6900252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).