N-ethyl-1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine

C13H17FN4S — CID 43286359

IUPACN-ethyl-1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
SMILESCCNC(C)c1c(F)cccc1Sc1nncn1C
InChIInChI=1S/C13H17FN4S/c1-4-15-9(2)12-10(14)6-5-7-11(12)19-13-17-16-8-18(13)3/h5-9,15H,4H2,1-3H3
InChIKeyYQUMLFNSUHCABR-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.78
Rot. Bonds5

About N-ethyl-1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine

N-ethyl-1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine (PubChem CID 43286359) has the molecular formula C13H17FN4S and a molecular weight of 280.37 g/mol. Its IUPAC name is N-ethyl-1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
PubChem CID43286359
Molecular FormulaC13H17FN4S
Molecular Weight280.37 g/mol
Exact Mass280.12
IUPAC NameN-ethyl-1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
SMILESCCNC(C)c1c(F)cccc1Sc1nncn1C
InChIInChI=1S/C13H17FN4S/c1-4-15-9(2)12-10(14)6-5-7-11(12)19-13-17-16-8-18(13)3/h5-9,15H,4H2,1-3H3
InChIKeyYQUMLFNSUHCABR-UHFFFAOYSA-N
XLogP2.78
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
The IUPAC name of N-ethyl-1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine (CID 43286359) is N-ethyl-1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine.
What is the SMILES notation for N-ethyl-1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
The canonical SMILES for N-ethyl-1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine is CCNC(C)c1c(F)cccc1Sc1nncn1C.
What is the InChIKey of N-ethyl-1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
The InChIKey is YQUMLFNSUHCABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4S/c1-4-15-9(2)12-10(14)6-5-7-11(12)19-13-17-16-8-18(13)3/h5-9,15H,4H2,1-3H3.
What are the key properties of N-ethyl-1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
N-ethyl-1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine has a molecular weight of 280.37 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine is sourced from PubChem (CID 43286359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).