N-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]-2-methoxyethanamine

C14H19FN4OS — CID 66192496

IUPACN-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(CCSc2ccc(F)cc2)nn1
InChIInChI=1S/C14H19FN4OS/c1-20-8-6-16-10-13-11-19(18-17-13)7-9-21-14-4-2-12(15)3-5-14/h2-5,11,16H,6-10H2,1H3
InChIKeyBPECVDZMPCKNOX-UHFFFAOYSA-N
MW310.40 g/mol
LogP1.95
Rot. Bonds9

About N-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]-2-methoxyethanamine

N-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 66192496) has the molecular formula C14H19FN4OS and a molecular weight of 310.40 g/mol. Its IUPAC name is N-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID66192496
Molecular FormulaC14H19FN4OS
Molecular Weight310.40 g/mol
Exact Mass310.13
IUPAC NameN-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(CCSc2ccc(F)cc2)nn1
InChIInChI=1S/C14H19FN4OS/c1-20-8-6-16-10-13-11-19(18-17-13)7-9-21-14-4-2-12(15)3-5-14/h2-5,11,16H,6-10H2,1H3
InChIKeyBPECVDZMPCKNOX-UHFFFAOYSA-N
XLogP1.95
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]-2-methoxyethanamine (CID 66192496) is N-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cn(CCSc2ccc(F)cc2)nn1.
What is the InChIKey of N-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is BPECVDZMPCKNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4OS/c1-20-8-6-16-10-13-11-19(18-17-13)7-9-21-14-4-2-12(15)3-5-14/h2-5,11,16H,6-10H2,1H3.
What are the key properties of N-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]-2-methoxyethanamine?
N-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 310.40 g/mol, XLogP of 1.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 66192496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).