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

C11H13FN4S — CID 63806280

IUPACN-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(Sc2ncn[nH]2)c(F)c1
InChIInChI=1S/C11H13FN4S/c1-2-13-6-8-3-4-10(9(12)5-8)17-11-14-7-15-16-11/h3-5,7,13H,2,6H2,1H3,(H,14,15,16)
InChIKeyJUHVLJZFNQVNJI-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.20
Rot. Bonds5

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

N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]ethanamine (PubChem CID 63806280) has the molecular formula C11H13FN4S and a molecular weight of 252.32 g/mol. Its IUPAC name is N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]ethanamine
PubChem CID63806280
Molecular FormulaC11H13FN4S
Molecular Weight252.32 g/mol
Exact Mass252.08
IUPAC NameN-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(Sc2ncn[nH]2)c(F)c1
InChIInChI=1S/C11H13FN4S/c1-2-13-6-8-3-4-10(9(12)5-8)17-11-14-7-15-16-11/h3-5,7,13H,2,6H2,1H3,(H,14,15,16)
InChIKeyJUHVLJZFNQVNJI-UHFFFAOYSA-N
XLogP2.20
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.20
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]ethanamine?
The IUPAC name of N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]ethanamine (CID 63806280) is N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]ethanamine is CCNCc1ccc(Sc2ncn[nH]2)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]ethanamine?
The InChIKey is JUHVLJZFNQVNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4S/c1-2-13-6-8-3-4-10(9(12)5-8)17-11-14-7-15-16-11/h3-5,7,13H,2,6H2,1H3,(H,14,15,16).
What are the key properties of N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]ethanamine?
N-[[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]ethanamine has a molecular weight of 252.32 g/mol, XLogP of 2.20, 5 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]ethanamine is sourced from PubChem (CID 63806280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).