1-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine

C12H12F2N4O — CID 4776080

IUPAC1-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
SMILESCc1nnc(C)n1N=Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C12H12F2N4O/c1-8-16-17-9(2)18(8)15-7-10-3-5-11(6-4-10)19-12(13)14/h3-7,12H,1-2H3
InChIKeyPOOPAWBXMHHLEJ-UHFFFAOYSA-N
MW266.25 g/mol
LogP2.38
Rot. Bonds4

About 1-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine

1-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 4776080) has the molecular formula C12H12F2N4O and a molecular weight of 266.25 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
PubChem CID4776080
Molecular FormulaC12H12F2N4O
Molecular Weight266.25 g/mol
Exact Mass266.10
IUPAC Name1-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
SMILESCc1nnc(C)n1N=Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C12H12F2N4O/c1-8-16-17-9(2)18(8)15-7-10-3-5-11(6-4-10)19-12(13)14/h3-7,12H,1-2H3
InChIKeyPOOPAWBXMHHLEJ-UHFFFAOYSA-N
XLogP2.38
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(difluoromethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6858839
(Z)-1-[4-(difluoromethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 5415389
N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(4-propan-2-ylphenyl)methanimine
CID 726906
(E)-1-(4-chlorophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
CID 5337680
(Z)-1-[4-(difluoromethoxy)phenyl]-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
CID 51388863
4-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 18225960
4-(benzylideneamino)-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 4521316
methyl 4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzoate
CID 760472
4-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6905981
N-(3-azido-5-methyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine
CID 4157322
2-[[4-(difluoromethoxy)phenyl]methylideneamino]guanidine
CID 2341379
(Z)-1-(4-fluorophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521680

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine (CID 4776080) is 1-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine is Cc1nnc(C)n1N=Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is POOPAWBXMHHLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O/c1-8-16-17-9(2)18(8)15-7-10-3-5-11(6-4-10)19-12(13)14/h3-7,12H,1-2H3.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine?
1-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 266.25 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 4776080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).