N-[[3,5-difluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]ethanamine

C11H12F2N4S — CID 63805760

IUPACN-[[3,5-difluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]ethanamine
SMILESCCNCc1cc(F)c(Sc2ncn[nH]2)c(F)c1
InChIInChI=1S/C11H12F2N4S/c1-2-14-5-7-3-8(12)10(9(13)4-7)18-11-15-6-16-17-11/h3-4,6,14H,2,5H2,1H3,(H,15,16,17)
InChIKeyNONFPUMYAZLIQF-UHFFFAOYSA-N
MW270.31 g/mol
LogP2.34
Rot. Bonds5

About N-[[3,5-difluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]ethanamine

N-[[3,5-difluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]ethanamine (PubChem CID 63805760) has the molecular formula C11H12F2N4S and a molecular weight of 270.31 g/mol. Its IUPAC name is N-[[3,5-difluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3,5-difluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]ethanamine
PubChem CID63805760
Molecular FormulaC11H12F2N4S
Molecular Weight270.31 g/mol
Exact Mass270.08
IUPAC NameN-[[3,5-difluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]ethanamine
SMILESCCNCc1cc(F)c(Sc2ncn[nH]2)c(F)c1
InChIInChI=1S/C11H12F2N4S/c1-2-14-5-7-3-8(12)10(9(13)4-7)18-11-15-6-16-17-11/h3-4,6,14H,2,5H2,1H3,(H,15,16,17)
InChIKeyNONFPUMYAZLIQF-UHFFFAOYSA-N
XLogP2.34
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-difluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3,5-difluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]ethanamine (CID 63805760) is N-[[3,5-difluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3,5-difluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3,5-difluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]ethanamine is CCNCc1cc(F)c(Sc2ncn[nH]2)c(F)c1.
What is the InChIKey of N-[[3,5-difluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]ethanamine?
The InChIKey is NONFPUMYAZLIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N4S/c1-2-14-5-7-3-8(12)10(9(13)4-7)18-11-15-6-16-17-11/h3-4,6,14H,2,5H2,1H3,(H,15,16,17).
What are the key properties of N-[[3,5-difluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]ethanamine?
N-[[3,5-difluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]ethanamine has a molecular weight of 270.31 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-difluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 63805760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).