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

C11H13FN4S — CID 43286209

IUPAC1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Sc2ncn[nH]2)c(F)c1
InChIInChI=1S/C11H13FN4S/c1-7(13-2)8-3-4-10(9(12)5-8)17-11-14-6-15-16-11/h3-7,13H,1-2H3,(H,14,15,16)
InChIKeyQWQDFTVCMVGNNV-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.38
Rot. Bonds4

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

1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylethanamine (PubChem CID 43286209) has the molecular formula C11H13FN4S and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylethanamine
PubChem CID43286209
Molecular FormulaC11H13FN4S
Molecular Weight252.32 g/mol
Exact Mass252.08
IUPAC Name1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Sc2ncn[nH]2)c(F)c1
InChIInChI=1S/C11H13FN4S/c1-7(13-2)8-3-4-10(9(12)5-8)17-11-14-6-15-16-11/h3-7,13H,1-2H3,(H,14,15,16)
InChIKeyQWQDFTVCMVGNNV-UHFFFAOYSA-N
XLogP2.38
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylethanamine?
The IUPAC name of 1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylethanamine (CID 43286209) is 1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylethanamine is CNC(C)c1ccc(Sc2ncn[nH]2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylethanamine?
The InChIKey is QWQDFTVCMVGNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4S/c1-7(13-2)8-3-4-10(9(12)5-8)17-11-14-6-15-16-11/h3-7,13H,1-2H3,(H,14,15,16).
What are the key properties of 1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylethanamine?
1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylethanamine has a molecular weight of 252.32 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylethanamine is sourced from PubChem (CID 43286209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).