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

C12H15FN4S — CID 43286208

IUPACN-ethyl-1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine
SMILESCCNC(C)c1ccc(Sc2ncn[nH]2)c(F)c1
InChIInChI=1S/C12H15FN4S/c1-3-14-8(2)9-4-5-11(10(13)6-9)18-12-15-7-16-17-12/h4-8,14H,3H2,1-2H3,(H,15,16,17)
InChIKeyIWBJWNMRZKKGKD-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.77
Rot. Bonds5

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

N-ethyl-1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine (PubChem CID 43286208) has the molecular formula C12H15FN4S and a molecular weight of 266.34 g/mol. Its IUPAC name is N-ethyl-1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine
PubChem CID43286208
Molecular FormulaC12H15FN4S
Molecular Weight266.34 g/mol
Exact Mass266.10
IUPAC NameN-ethyl-1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine
SMILESCCNC(C)c1ccc(Sc2ncn[nH]2)c(F)c1
InChIInChI=1S/C12H15FN4S/c1-3-14-8(2)9-4-5-11(10(13)6-9)18-12-15-7-16-17-12/h4-8,14H,3H2,1-2H3,(H,15,16,17)
InChIKeyIWBJWNMRZKKGKD-UHFFFAOYSA-N
XLogP2.77
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-ethyl-1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine?
The IUPAC name of N-ethyl-1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine (CID 43286208) is N-ethyl-1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for N-ethyl-1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine?
The canonical SMILES for N-ethyl-1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine is CCNC(C)c1ccc(Sc2ncn[nH]2)c(F)c1.
What is the InChIKey of N-ethyl-1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine?
The InChIKey is IWBJWNMRZKKGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4S/c1-3-14-8(2)9-4-5-11(10(13)6-9)18-12-15-7-16-17-12/h4-8,14H,3H2,1-2H3,(H,15,16,17).
What are the key properties of N-ethyl-1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine?
N-ethyl-1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine has a molecular weight of 266.34 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 43286208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).