3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine

C17H20F2N6OS — CID 24562206

IUPAC3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
SMILESCC(C)c1ccc(OCc2nnc(SCc3nccn3C(F)F)n2N)cc1
InChIInChI=1S/C17H20F2N6OS/c1-11(2)12-3-5-13(6-4-12)26-9-14-22-23-17(25(14)20)27-10-15-21-7-8-24(15)16(18)19/h3-8,11,16H,9-10,20H2,1-2H3
InChIKeyYNDSMFACMXXLNX-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.58
Rot. Bonds8

About 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine

3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine (PubChem CID 24562206) has the molecular formula C17H20F2N6OS and a molecular weight of 394.45 g/mol. Its IUPAC name is 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
PubChem CID24562206
Molecular FormulaC17H20F2N6OS
Molecular Weight394.45 g/mol
Exact Mass394.14
IUPAC Name3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
SMILESCC(C)c1ccc(OCc2nnc(SCc3nccn3C(F)F)n2N)cc1
InChIInChI=1S/C17H20F2N6OS/c1-11(2)12-3-5-13(6-4-12)26-9-14-22-23-17(25(14)20)27-10-15-21-7-8-24(15)16(18)19/h3-8,11,16H,9-10,20H2,1-2H3
InChIKeyYNDSMFACMXXLNX-UHFFFAOYSA-N
XLogP3.58
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine with MolForge

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Related Compounds

3-[(4-propan-2-ylphenoxy)methyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7647119
3-[(4-methylphenyl)methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 8783161
3-(2-chloroprop-2-enylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 24578042
3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 7646812
2-[(4-butan-2-ylphenoxy)methyl]-1-(difluoromethyl)imidazole
CID 103606232
3-cyclopentylsulfanyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 60617412
3-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 8783179
3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 33068643
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 7646952
1-[3-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]pyrrolidin-2-one
CID 47503100
1-[4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]phenyl]propan-2-amine
CID 115494550
4-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 24578043

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine (CID 24562206) is 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine is CC(C)c1ccc(OCc2nnc(SCc3nccn3C(F)F)n2N)cc1.
What is the InChIKey of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine?
The InChIKey is YNDSMFACMXXLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N6OS/c1-11(2)12-3-5-13(6-4-12)26-9-14-22-23-17(25(14)20)27-10-15-21-7-8-24(15)16(18)19/h3-8,11,16H,9-10,20H2,1-2H3.
What are the key properties of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine?
3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine has a molecular weight of 394.45 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 24562206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).