N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(2-methylphenyl)methanimine

C12H12F2N4S — CID 4712834

IUPACN-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(2-methylphenyl)methanimine
SMILESCSc1nnc(C(F)F)n1N=Cc1ccccc1C
InChIInChI=1S/C12H12F2N4S/c1-8-5-3-4-6-9(8)7-15-18-11(10(13)14)16-17-12(18)19-2/h3-7,10H,1-2H3
InChIKeyWENMTPGWQWXENV-UHFFFAOYSA-N
MW282.32 g/mol
LogP3.13
Rot. Bonds4

About N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(2-methylphenyl)methanimine

N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(2-methylphenyl)methanimine (PubChem CID 4712834) has the molecular formula C12H12F2N4S and a molecular weight of 282.32 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(2-methylphenyl)methanimine.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(2-methylphenyl)methanimine
PubChem CID4712834
Molecular FormulaC12H12F2N4S
Molecular Weight282.32 g/mol
Exact Mass282.08
IUPAC NameN-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(2-methylphenyl)methanimine
SMILESCSc1nnc(C(F)F)n1N=Cc1ccccc1C
InChIInChI=1S/C12H12F2N4S/c1-8-5-3-4-6-9(8)7-15-18-11(10(13)14)16-17-12(18)19-2/h3-7,10H,1-2H3
InChIKeyWENMTPGWQWXENV-UHFFFAOYSA-N
XLogP3.13
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 53.13
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)-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(5-phenyl-1H-pyrazol-4-yl)methanimine
CID 135568056
(Z)-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(4-ethoxyphenyl)methanimine
CID 6221445
(E)-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-(phenoxymethyl)furan-2-yl]methanimine
CID 19588821
1-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
CID 3461362
(Z)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)-1-pyridin-2-ylmethanimine
CID 110522095
(Z)-1-(4-fluorophenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110522097
(Z)-1-(3-fluorophenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110521971
(Z)-1-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
CID 6311211
(Z)-1-(2,3-dichlorophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521657
(Z)-1-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
CID 6311218
1-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
CID 5241700
(Z)-1-(1,2-dimethylindol-3-yl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110522086

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(2-methylphenyl)methanimine?
The IUPAC name of N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(2-methylphenyl)methanimine (CID 4712834) is N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(2-methylphenyl)methanimine.
What is the SMILES notation for N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(2-methylphenyl)methanimine?
The canonical SMILES for N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(2-methylphenyl)methanimine is CSc1nnc(C(F)F)n1N=Cc1ccccc1C.
What is the InChIKey of N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(2-methylphenyl)methanimine?
The InChIKey is WENMTPGWQWXENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4S/c1-8-5-3-4-6-9(8)7-15-18-11(10(13)14)16-17-12(18)19-2/h3-7,10H,1-2H3.
What are the key properties of N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(2-methylphenyl)methanimine?
N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(2-methylphenyl)methanimine has a molecular weight of 282.32 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(2-methylphenyl)methanimine is sourced from PubChem (CID 4712834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).