(1R)-1-[2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine

C11H13FN4S — CID 55183179

IUPAC(1R)-1-[2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
SMILESCc1nc(Sc2cccc(F)c2[C@@H](C)N)n[nH]1
InChIInChI=1S/C11H13FN4S/c1-6(13)10-8(12)4-3-5-9(10)17-11-14-7(2)15-16-11/h3-6H,13H2,1-2H3,(H,14,15,16)/t6-/m1/s1
InChIKeyKCCPJHZWKZLZOI-ZCFIWIBFSA-N
MW252.32 g/mol
LogP2.42
Rot. Bonds3

About (1R)-1-[2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine

(1R)-1-[2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine (PubChem CID 55183179) has the molecular formula C11H13FN4S and a molecular weight of 252.32 g/mol. Its IUPAC name is (1R)-1-[2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
PubChem CID55183179
Molecular FormulaC11H13FN4S
Molecular Weight252.32 g/mol
Exact Mass252.08
IUPAC Name(1R)-1-[2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
SMILESCc1nc(Sc2cccc(F)c2[C@@H](C)N)n[nH]1
InChIInChI=1S/C11H13FN4S/c1-6(13)10-8(12)4-3-5-9(10)17-11-14-7(2)15-16-11/h3-6H,13H2,1-2H3,(H,14,15,16)/t6-/m1/s1
InChIKeyKCCPJHZWKZLZOI-ZCFIWIBFSA-N
XLogP2.42
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
The IUPAC name of (1R)-1-[2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine (CID 55183179) is (1R)-1-[2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine.
What is the SMILES notation for (1R)-1-[2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
The canonical SMILES for (1R)-1-[2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine is Cc1nc(Sc2cccc(F)c2[C@@H](C)N)n[nH]1.
What is the InChIKey of (1R)-1-[2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
The InChIKey is KCCPJHZWKZLZOI-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H13FN4S/c1-6(13)10-8(12)4-3-5-9(10)17-11-14-7(2)15-16-11/h3-6H,13H2,1-2H3,(H,14,15,16)/t6-/m1/s1.
What are the key properties of (1R)-1-[2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
(1R)-1-[2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine has a molecular weight of 252.32 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine is sourced from PubChem (CID 55183179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).