N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine

C13H17FN4S — CID 63805229

IUPACN-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(Sc2ncn[nH]2)c(F)c1
InChIInChI=1S/C13H17FN4S/c1-9(2)6-15-7-10-3-4-12(11(14)5-10)19-13-16-8-17-18-13/h3-5,8-9,15H,6-7H2,1-2H3,(H,16,17,18)
InChIKeyDTRFMGHPBMFMIP-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.84
Rot. Bonds6

About N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine

N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 63805229) has the molecular formula C13H17FN4S and a molecular weight of 280.37 g/mol. Its IUPAC name is N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID63805229
Molecular FormulaC13H17FN4S
Molecular Weight280.37 g/mol
Exact Mass280.12
IUPAC NameN-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(Sc2ncn[nH]2)c(F)c1
InChIInChI=1S/C13H17FN4S/c1-9(2)6-15-7-10-3-4-12(11(14)5-10)19-13-16-8-17-18-13/h3-5,8-9,15H,6-7H2,1-2H3,(H,16,17,18)
InChIKeyDTRFMGHPBMFMIP-UHFFFAOYSA-N
XLogP2.84
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine (CID 63805229) is N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccc(Sc2ncn[nH]2)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is DTRFMGHPBMFMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4S/c1-9(2)6-15-7-10-3-4-12(11(14)5-10)19-13-16-8-17-18-13/h3-5,8-9,15H,6-7H2,1-2H3,(H,16,17,18).
What are the key properties of N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine?
N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 280.37 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63805229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).