(E)-1-(2-methoxyphenyl)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine

C12H11F3N4OS — CID 139222742

IUPAC(E)-1-(2-methoxyphenyl)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine
SMILESCOc1ccccc1/C=N/n1c(SC)nnc1C(F)(F)F
InChIInChI=1S/C12H11F3N4OS/c1-20-9-6-4-3-5-8(9)7-16-19-10(12(13,14)15)17-18-11(19)21-2/h3-7H,1-2H3/b16-7+
InChIKeyXBXLBHXPOVJJAN-FRKPEAEDSA-N
MW316.31 g/mol
LogP2.91
Rot. Bonds4

About (E)-1-(2-methoxyphenyl)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine

(E)-1-(2-methoxyphenyl)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine (PubChem CID 139222742) has the molecular formula C12H11F3N4OS and a molecular weight of 316.31 g/mol. Its IUPAC name is (E)-1-(2-methoxyphenyl)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

Compound Name(E)-1-(2-methoxyphenyl)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine
PubChem CID139222742
Molecular FormulaC12H11F3N4OS
Molecular Weight316.31 g/mol
Exact Mass316.06
IUPAC Name(E)-1-(2-methoxyphenyl)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine
SMILESCOc1ccccc1/C=N/n1c(SC)nnc1C(F)(F)F
InChIInChI=1S/C12H11F3N4OS/c1-20-9-6-4-3-5-8(9)7-16-19-10(12(13,14)15)17-18-11(19)21-2/h3-7H,1-2H3/b16-7+
InChIKeyXBXLBHXPOVJJAN-FRKPEAEDSA-N
XLogP2.91
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(difluoromethoxy)phenyl]-3,7-dimethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 4964024
(3,5-Dimethyl-[1,2,4]triazol-4-yl)-[3-(2-methoxy-phenyl)-allylidene]-amine
CID 6861738
6-(4-methoxyphenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 755849
Methyl 2-[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-YL]phenyl ether
CID 1435196
(E)-1-(4-methoxy-3-methylphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine
CID 9563686
7H-[1,2,4]Triazolo[3,4-b][1,3,4]thiadiazine, 6-(4-methoxyphenyl)-3-methyl-
CID 4137649
6-(4-ethoxyphenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 764806
4-(2-Methylprop-2-enyl)-3-propan-2-ylsulfanyl-5-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole
CID 172435399
(E)-1-(4-methylphenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine
CID 139222759
(E)-1-(4-fluorophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine
CID 139222760
(E)-1-(4-methoxyphenyl)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine
CID 24311111
(E)-1-(4-methoxyphenyl)-N-[3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine
CID 139222751

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-methoxyphenyl)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine?
The IUPAC name of (E)-1-(2-methoxyphenyl)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine (CID 139222742) is (E)-1-(2-methoxyphenyl)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine.
What is the SMILES notation for (E)-1-(2-methoxyphenyl)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine?
The canonical SMILES for (E)-1-(2-methoxyphenyl)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine is COc1ccccc1/C=N/n1c(SC)nnc1C(F)(F)F.
What is the InChIKey of (E)-1-(2-methoxyphenyl)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine?
The InChIKey is XBXLBHXPOVJJAN-FRKPEAEDSA-N. The full InChI is InChI=1S/C12H11F3N4OS/c1-20-9-6-4-3-5-8(9)7-16-19-10(12(13,14)15)17-18-11(19)21-2/h3-7H,1-2H3/b16-7+.
What are the key properties of (E)-1-(2-methoxyphenyl)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine?
(E)-1-(2-methoxyphenyl)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine has a molecular weight of 316.31 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-methoxyphenyl)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 139222742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).