4-fluoro-N-[[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline

C17H24FN5S — CID 865056

IUPAC4-fluoro-N-[[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline
SMILESCn1c(CNc2ccc(F)cc2)nnc1SCCN1CCCCC1
InChIInChI=1S/C17H24FN5S/c1-22-16(13-19-15-7-5-14(18)6-8-15)20-21-17(22)24-12-11-23-9-3-2-4-10-23/h5-8,19H,2-4,9-13H2,1H3
InChIKeyRAONIELSDTVFPH-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.14
Rot. Bonds7

About 4-fluoro-N-[[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline

4-fluoro-N-[[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline (PubChem CID 865056) has the molecular formula C17H24FN5S and a molecular weight of 349.48 g/mol. Its IUPAC name is 4-fluoro-N-[[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline.

Molecular Properties

Compound Name4-fluoro-N-[[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline
PubChem CID865056
Molecular FormulaC17H24FN5S
Molecular Weight349.48 g/mol
Exact Mass349.17
IUPAC Name4-fluoro-N-[[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline
SMILESCn1c(CNc2ccc(F)cc2)nnc1SCCN1CCCCC1
InChIInChI=1S/C17H24FN5S/c1-22-16(13-19-15-7-5-14(18)6-8-15)20-21-17(22)24-12-11-23-9-3-2-4-10-23/h5-8,19H,2-4,9-13H2,1H3
InChIKeyRAONIELSDTVFPH-UHFFFAOYSA-N
XLogP3.14
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-fluoro-N-[[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline?
The IUPAC name of 4-fluoro-N-[[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline (CID 865056) is 4-fluoro-N-[[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline.
What is the SMILES notation for 4-fluoro-N-[[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline?
The canonical SMILES for 4-fluoro-N-[[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline is Cn1c(CNc2ccc(F)cc2)nnc1SCCN1CCCCC1.
What is the InChIKey of 4-fluoro-N-[[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline?
The InChIKey is RAONIELSDTVFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN5S/c1-22-16(13-19-15-7-5-14(18)6-8-15)20-21-17(22)24-12-11-23-9-3-2-4-10-23/h5-8,19H,2-4,9-13H2,1H3.
What are the key properties of 4-fluoro-N-[[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline?
4-fluoro-N-[[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline has a molecular weight of 349.48 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline is sourced from PubChem (CID 865056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).