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

C11H13FN4S — CID 55019045

IUPAC2-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine
SMILESCc1nc(SC(CN)c2ccccc2F)n[nH]1
InChIInChI=1S/C11H13FN4S/c1-7-14-11(16-15-7)17-10(6-13)8-4-2-3-5-9(8)12/h2-5,10H,6,13H2,1H3,(H,14,15,16)
InChIKeyVNGBZVKIUJTODA-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.04
Rot. Bonds4

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

2-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine (PubChem CID 55019045) has the molecular formula C11H13FN4S and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine.

Molecular Properties

Compound Name2-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine
PubChem CID55019045
Molecular FormulaC11H13FN4S
Molecular Weight252.32 g/mol
Exact Mass252.08
IUPAC Name2-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine
SMILESCc1nc(SC(CN)c2ccccc2F)n[nH]1
InChIInChI=1S/C11H13FN4S/c1-7-14-11(16-15-7)17-10(6-13)8-4-2-3-5-9(8)12/h2-5,10H,6,13H2,1H3,(H,14,15,16)
InChIKeyVNGBZVKIUJTODA-UHFFFAOYSA-N
XLogP2.04
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The IUPAC name of 2-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine (CID 55019045) is 2-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine.
What is the SMILES notation for 2-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The canonical SMILES for 2-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine is Cc1nc(SC(CN)c2ccccc2F)n[nH]1.
What is the InChIKey of 2-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The InChIKey is VNGBZVKIUJTODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4S/c1-7-14-11(16-15-7)17-10(6-13)8-4-2-3-5-9(8)12/h2-5,10H,6,13H2,1H3,(H,14,15,16).
What are the key properties of 2-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
2-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine has a molecular weight of 252.32 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine is sourced from PubChem (CID 55019045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).