[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methanamine

C11H13FN4S — CID 62053941

IUPAC[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methanamine
SMILESNCc1cn(CCSc2ccc(F)cc2)nn1
InChIInChI=1S/C11H13FN4S/c12-9-1-3-11(4-2-9)17-6-5-16-8-10(7-13)14-15-16/h1-4,8H,5-7,13H2
InChIKeySKYCDTKEUPVMPN-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.67
Rot. Bonds5

About [1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methanamine

[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methanamine (PubChem CID 62053941) has the molecular formula C11H13FN4S and a molecular weight of 252.32 g/mol. Its IUPAC name is [1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methanamine
PubChem CID62053941
Molecular FormulaC11H13FN4S
Molecular Weight252.32 g/mol
Exact Mass252.08
IUPAC Name[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methanamine
SMILESNCc1cn(CCSc2ccc(F)cc2)nn1
InChIInChI=1S/C11H13FN4S/c12-9-1-3-11(4-2-9)17-6-5-16-8-10(7-13)14-15-16/h1-4,8H,5-7,13H2
InChIKeySKYCDTKEUPVMPN-UHFFFAOYSA-N
XLogP1.67
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methanamine?
The IUPAC name of [1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methanamine (CID 62053941) is [1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methanamine.
What is the SMILES notation for [1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methanamine?
The canonical SMILES for [1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methanamine is NCc1cn(CCSc2ccc(F)cc2)nn1.
What is the InChIKey of [1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methanamine?
The InChIKey is SKYCDTKEUPVMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4S/c12-9-1-3-11(4-2-9)17-6-5-16-8-10(7-13)14-15-16/h1-4,8H,5-7,13H2.
What are the key properties of [1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methanamine?
[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methanamine has a molecular weight of 252.32 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methanamine is sourced from PubChem (CID 62053941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).