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

C11H13FN4S — CID 61347261

IUPAC1-[5-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
SMILESCc1nc(Sc2ccc(F)cc2C(C)N)n[nH]1
InChIInChI=1S/C11H13FN4S/c1-6(13)9-5-8(12)3-4-10(9)17-11-14-7(2)15-16-11/h3-6H,13H2,1-2H3,(H,14,15,16)
InChIKeyGGFKFBOJMRHXKW-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.42
Rot. Bonds3

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

1-[5-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine (PubChem CID 61347261) has the molecular formula C11H13FN4S and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-[5-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name1-[5-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
PubChem CID61347261
Molecular FormulaC11H13FN4S
Molecular Weight252.32 g/mol
Exact Mass252.08
IUPAC Name1-[5-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
SMILESCc1nc(Sc2ccc(F)cc2C(C)N)n[nH]1
InChIInChI=1S/C11H13FN4S/c1-6(13)9-5-8(12)3-4-10(9)17-11-14-7(2)15-16-11/h3-6H,13H2,1-2H3,(H,14,15,16)
InChIKeyGGFKFBOJMRHXKW-UHFFFAOYSA-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 1-[5-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
The IUPAC name of 1-[5-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine (CID 61347261) is 1-[5-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine.
What is the SMILES notation for 1-[5-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
The canonical SMILES for 1-[5-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine is Cc1nc(Sc2ccc(F)cc2C(C)N)n[nH]1.
What is the InChIKey of 1-[5-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
The InChIKey is GGFKFBOJMRHXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4S/c1-6(13)9-5-8(12)3-4-10(9)17-11-14-7(2)15-16-11/h3-6H,13H2,1-2H3,(H,14,15,16).
What are the key properties of 1-[5-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
1-[5-fluoro-2-[(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 1-[5-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine is sourced from PubChem (CID 61347261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).