3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine

C19H20F2N4O2S — CID 24604209

IUPAC3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
SMILESCc1cccc(C)c1OCc1nnc(SCc2ccccc2OC(F)F)n1N
InChIInChI=1S/C19H20F2N4O2S/c1-12-6-5-7-13(2)17(12)26-10-16-23-24-19(25(16)22)28-11-14-8-3-4-9-15(14)27-18(20)21/h3-9,18H,10-11,22H2,1-2H3
InChIKeyZEMXDHFGXJVGCJ-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.08
Rot. Bonds8

About 3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine

3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine (PubChem CID 24604209) has the molecular formula C19H20F2N4O2S and a molecular weight of 406.46 g/mol. Its IUPAC name is 3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
PubChem CID24604209
Molecular FormulaC19H20F2N4O2S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
SMILESCc1cccc(C)c1OCc1nnc(SCc2ccccc2OC(F)F)n1N
InChIInChI=1S/C19H20F2N4O2S/c1-12-6-5-7-13(2)17(12)26-10-16-23-24-19(25(16)22)28-11-14-8-3-4-9-15(14)27-18(20)21/h3-9,18H,10-11,22H2,1-2H3
InChIKeyZEMXDHFGXJVGCJ-UHFFFAOYSA-N
XLogP4.08
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine with MolForge

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Related Compounds

3-[(4-fluorophenoxy)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 35718858
3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 24501504
3-[(1-butyltetrazol-5-yl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 31668594
3-[(2,6-dimethylphenoxy)methyl]-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 24522326
3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 31668213
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 8614775
5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3,4-dimethylphenyl)tetrazole
CID 24604160
4-[5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 18141802
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(4-fluorophenyl)acetamide
CID 24501497
3-[(2,6-dimethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 18287203
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethyl)acetamide
CID 74543595
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
CID 24501483

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine (CID 24604209) is 3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine is Cc1cccc(C)c1OCc1nnc(SCc2ccccc2OC(F)F)n1N.
What is the InChIKey of 3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine?
The InChIKey is ZEMXDHFGXJVGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O2S/c1-12-6-5-7-13(2)17(12)26-10-16-23-24-19(25(16)22)28-11-14-8-3-4-9-15(14)27-18(20)21/h3-9,18H,10-11,22H2,1-2H3.
What are the key properties of 3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine?
3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine has a molecular weight of 406.46 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 24604209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).