N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2,5-dimethyl-1,2,4-triazol-3-amine

C11H14F2N4OS — CID 86795171

IUPACN-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2,5-dimethyl-1,2,4-triazol-3-amine
SMILESCc1nc(NCc2ccc(CSC(F)F)o2)n(C)n1
InChIInChI=1S/C11H14F2N4OS/c1-7-15-11(17(2)16-7)14-5-8-3-4-9(18-8)6-19-10(12)13/h3-4,10H,5-6H2,1-2H3,(H,14,15,16)
InChIKeyVISBSUOACOCDQJ-UHFFFAOYSA-N
MW288.32 g/mol
LogP2.78
Rot. Bonds6

About N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2,5-dimethyl-1,2,4-triazol-3-amine

N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2,5-dimethyl-1,2,4-triazol-3-amine (PubChem CID 86795171) has the molecular formula C11H14F2N4OS and a molecular weight of 288.32 g/mol. Its IUPAC name is N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2,5-dimethyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2,5-dimethyl-1,2,4-triazol-3-amine
PubChem CID86795171
Molecular FormulaC11H14F2N4OS
Molecular Weight288.32 g/mol
Exact Mass288.09
IUPAC NameN-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2,5-dimethyl-1,2,4-triazol-3-amine
SMILESCc1nc(NCc2ccc(CSC(F)F)o2)n(C)n1
InChIInChI=1S/C11H14F2N4OS/c1-7-15-11(17(2)16-7)14-5-8-3-4-9(18-8)6-19-10(12)13/h3-4,10H,5-6H2,1-2H3,(H,14,15,16)
InChIKeyVISBSUOACOCDQJ-UHFFFAOYSA-N
XLogP2.78
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2,5-dimethyl-1,2,4-triazol-3-amine?
The IUPAC name of N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2,5-dimethyl-1,2,4-triazol-3-amine (CID 86795171) is N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2,5-dimethyl-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2,5-dimethyl-1,2,4-triazol-3-amine?
The canonical SMILES for N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2,5-dimethyl-1,2,4-triazol-3-amine is Cc1nc(NCc2ccc(CSC(F)F)o2)n(C)n1.
What is the InChIKey of N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2,5-dimethyl-1,2,4-triazol-3-amine?
The InChIKey is VISBSUOACOCDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N4OS/c1-7-15-11(17(2)16-7)14-5-8-3-4-9(18-8)6-19-10(12)13/h3-4,10H,5-6H2,1-2H3,(H,14,15,16).
What are the key properties of N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2,5-dimethyl-1,2,4-triazol-3-amine?
N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2,5-dimethyl-1,2,4-triazol-3-amine has a molecular weight of 288.32 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2,5-dimethyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 86795171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).