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

C12H15FN4S — CID 39365450

IUPAC2-[[5-[(4-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanamine
SMILESCn1c(Cc2ccc(F)cc2)nnc1SCCN
InChIInChI=1S/C12H15FN4S/c1-17-11(15-16-12(17)18-7-6-14)8-9-2-4-10(13)5-3-9/h2-5H,6-8,14H2,1H3
InChIKeyZKQMOSAVDDQRGH-UHFFFAOYSA-N
MW266.35 g/mol
LogP1.60
Rot. Bonds5

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

2-[[5-[(4-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanamine (PubChem CID 39365450) has the molecular formula C12H15FN4S and a molecular weight of 266.35 g/mol. Its IUPAC name is 2-[[5-[(4-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanamine.

Molecular Properties

Compound Name2-[[5-[(4-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanamine
PubChem CID39365450
Molecular FormulaC12H15FN4S
Molecular Weight266.35 g/mol
Exact Mass266.10
IUPAC Name2-[[5-[(4-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanamine
SMILESCn1c(Cc2ccc(F)cc2)nnc1SCCN
InChIInChI=1S/C12H15FN4S/c1-17-11(15-16-12(17)18-7-6-14)8-9-2-4-10(13)5-3-9/h2-5H,6-8,14H2,1H3
InChIKeyZKQMOSAVDDQRGH-UHFFFAOYSA-N
XLogP1.60
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanamine?
The IUPAC name of 2-[[5-[(4-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanamine (CID 39365450) is 2-[[5-[(4-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanamine.
What is the SMILES notation for 2-[[5-[(4-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanamine?
The canonical SMILES for 2-[[5-[(4-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanamine is Cn1c(Cc2ccc(F)cc2)nnc1SCCN.
What is the InChIKey of 2-[[5-[(4-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanamine?
The InChIKey is ZKQMOSAVDDQRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4S/c1-17-11(15-16-12(17)18-7-6-14)8-9-2-4-10(13)5-3-9/h2-5H,6-8,14H2,1H3.
What are the key properties of 2-[[5-[(4-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanamine?
2-[[5-[(4-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanamine has a molecular weight of 266.35 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanamine is sourced from PubChem (CID 39365450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).