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

C12H15FN4S — CID 55019046

IUPAC1-(2-fluorophenyl)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine
SMILESCc1nc(SC(c2ccccc2F)C(C)N)n[nH]1
InChIInChI=1S/C12H15FN4S/c1-7(14)11(9-5-3-4-6-10(9)13)18-12-15-8(2)16-17-12/h3-7,11H,14H2,1-2H3,(H,15,16,17)
InChIKeyNXYJQWQJXYLBMP-UHFFFAOYSA-N
MW266.35 g/mol
LogP2.43
Rot. Bonds4

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

1-(2-fluorophenyl)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine (PubChem CID 55019046) has the molecular formula C12H15FN4S and a molecular weight of 266.35 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine.

Molecular Properties

Compound Name1-(2-fluorophenyl)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine
PubChem CID55019046
Molecular FormulaC12H15FN4S
Molecular Weight266.35 g/mol
Exact Mass266.10
IUPAC Name1-(2-fluorophenyl)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine
SMILESCc1nc(SC(c2ccccc2F)C(C)N)n[nH]1
InChIInChI=1S/C12H15FN4S/c1-7(14)11(9-5-3-4-6-10(9)13)18-12-15-8(2)16-17-12/h3-7,11H,14H2,1-2H3,(H,15,16,17)
InChIKeyNXYJQWQJXYLBMP-UHFFFAOYSA-N
XLogP2.43
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine?
The IUPAC name of 1-(2-fluorophenyl)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine (CID 55019046) is 1-(2-fluorophenyl)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine.
What is the SMILES notation for 1-(2-fluorophenyl)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine?
The canonical SMILES for 1-(2-fluorophenyl)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine is Cc1nc(SC(c2ccccc2F)C(C)N)n[nH]1.
What is the InChIKey of 1-(2-fluorophenyl)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine?
The InChIKey is NXYJQWQJXYLBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4S/c1-7(14)11(9-5-3-4-6-10(9)13)18-12-15-8(2)16-17-12/h3-7,11H,14H2,1-2H3,(H,15,16,17).
What are the key properties of 1-(2-fluorophenyl)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine?
1-(2-fluorophenyl)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine has a molecular weight of 266.35 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine is sourced from PubChem (CID 55019046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).