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

C13H17FN4S — CID 43286204

IUPACN-[1-[5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cc(F)ccc1Sc1ncn[nH]1
InChIInChI=1S/C13H17FN4S/c1-3-6-15-9(2)11-7-10(14)4-5-12(11)19-13-16-8-17-18-13/h4-5,7-9,15H,3,6H2,1-2H3,(H,16,17,18)
InChIKeyAOUWYGMCEIVADP-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.16
Rot. Bonds6

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

N-[1-[5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethyl]propan-1-amine (PubChem CID 43286204) has the molecular formula C13H17FN4S and a molecular weight of 280.37 g/mol. Its IUPAC name is N-[1-[5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethyl]propan-1-amine
PubChem CID43286204
Molecular FormulaC13H17FN4S
Molecular Weight280.37 g/mol
Exact Mass280.12
IUPAC NameN-[1-[5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cc(F)ccc1Sc1ncn[nH]1
InChIInChI=1S/C13H17FN4S/c1-3-6-15-9(2)11-7-10(14)4-5-12(11)19-13-16-8-17-18-13/h4-5,7-9,15H,3,6H2,1-2H3,(H,16,17,18)
InChIKeyAOUWYGMCEIVADP-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine
CID 43286196
N-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propan-1-amine
CID 112678548
N-[1-(2,5-difluorophenyl)ethyl]propan-1-amine
CID 24705464
N-[(2-chloro-5-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 105395051
3-[4-fluoro-2-[1-(propylamino)ethyl]phenyl]sulfanylbutan-1-ol
CID 66137016
N-ethyl-1-(5-fluoro-2-pyrimidin-2-ylsulfanylphenyl)ethanamine
CID 43286467
N-[1-[5-fluoro-2-(4-fluorophenoxy)phenyl]ethyl]propan-1-amine
CID 43285523
5-fluoro-2-[1-(propylamino)ethyl]phenol
CID 63064581
N-ethyl-1-(2-ethylsulfanyl-5-fluorophenyl)ethanamine
CID 43286078
N-[2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 65360793
N-[2-(4-fluoro-2-methylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 114347986
N-[1-(4-fluoro-2-methoxyphenyl)ethyl]propan-1-amine
CID 63066757

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethyl]propan-1-amine (CID 43286204) is N-[1-[5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethyl]propan-1-amine is CCCNC(C)c1cc(F)ccc1Sc1ncn[nH]1.
What is the InChIKey of N-[1-[5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethyl]propan-1-amine?
The InChIKey is AOUWYGMCEIVADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4S/c1-3-6-15-9(2)11-7-10(14)4-5-12(11)19-13-16-8-17-18-13/h4-5,7-9,15H,3,6H2,1-2H3,(H,16,17,18).
What are the key properties of N-[1-[5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethyl]propan-1-amine?
N-[1-[5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethyl]propan-1-amine has a molecular weight of 280.37 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 43286204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).