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

C11H13FN4S — CID 66072326

IUPAC2-[5-[(3-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine
SMILESNCCc1n[nH]c(CSc2cccc(F)c2)n1
InChIInChI=1S/C11H13FN4S/c12-8-2-1-3-9(6-8)17-7-11-14-10(4-5-13)15-16-11/h1-3,6H,4-5,7,13H2,(H,14,15,16)
InChIKeyXOKLQDGLMAWLMK-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.74
Rot. Bonds5

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

2-[5-[(3-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine (PubChem CID 66072326) has the molecular formula C11H13FN4S and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-[5-[(3-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[5-[(3-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine
PubChem CID66072326
Molecular FormulaC11H13FN4S
Molecular Weight252.32 g/mol
Exact Mass252.08
IUPAC Name2-[5-[(3-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine
SMILESNCCc1n[nH]c(CSc2cccc(F)c2)n1
InChIInChI=1S/C11H13FN4S/c12-8-2-1-3-9(6-8)17-7-11-14-10(4-5-13)15-16-11/h1-3,6H,4-5,7,13H2,(H,14,15,16)
InChIKeyXOKLQDGLMAWLMK-UHFFFAOYSA-N
XLogP1.74
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 2-[5-[(3-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine (CID 66072326) is 2-[5-[(3-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 2-[5-[(3-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 2-[5-[(3-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine is NCCc1n[nH]c(CSc2cccc(F)c2)n1.
What is the InChIKey of 2-[5-[(3-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is XOKLQDGLMAWLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4S/c12-8-2-1-3-9(6-8)17-7-11-14-10(4-5-13)15-16-11/h1-3,6H,4-5,7,13H2,(H,14,15,16).
What are the key properties of 2-[5-[(3-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine?
2-[5-[(3-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 252.32 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 66072326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).