1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-amine

C13H17FN4S — CID 66051920

IUPAC1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-amine
SMILESCCn1ncnc1CC(N)CSc1ccccc1F
InChIInChI=1S/C13H17FN4S/c1-2-18-13(16-9-17-18)7-10(15)8-19-12-6-4-3-5-11(12)14/h3-6,9-10H,2,7-8,15H2,1H3
InChIKeyZWLMBPLHHVKURN-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.10
Rot. Bonds6

About 1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-amine

1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-amine (PubChem CID 66051920) has the molecular formula C13H17FN4S and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-amine.

Molecular Properties

Compound Name1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-amine
PubChem CID66051920
Molecular FormulaC13H17FN4S
Molecular Weight280.37 g/mol
Exact Mass280.12
IUPAC Name1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-amine
SMILESCCn1ncnc1CC(N)CSc1ccccc1F
InChIInChI=1S/C13H17FN4S/c1-2-18-13(16-9-17-18)7-10(15)8-19-12-6-4-3-5-11(12)14/h3-6,9-10H,2,7-8,15H2,1H3
InChIKeyZWLMBPLHHVKURN-UHFFFAOYSA-N
XLogP2.10
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-amine?
The IUPAC name of 1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-amine (CID 66051920) is 1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-amine.
What is the SMILES notation for 1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-amine?
The canonical SMILES for 1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-amine is CCn1ncnc1CC(N)CSc1ccccc1F.
What is the InChIKey of 1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-amine?
The InChIKey is ZWLMBPLHHVKURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4S/c1-2-18-13(16-9-17-18)7-10(15)8-19-12-6-4-3-5-11(12)14/h3-6,9-10H,2,7-8,15H2,1H3.
What are the key properties of 1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-amine?
1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-amine has a molecular weight of 280.37 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-amine is sourced from PubChem (CID 66051920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).