N-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]ethanamine

C14H15FN4S — CID 62447756

IUPACN-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]ethanamine
SMILESCCNCc1sc2cccc(F)c2c1Cn1cncn1
InChIInChI=1S/C14H15FN4S/c1-2-16-6-13-10(7-19-9-17-8-18-19)14-11(15)4-3-5-12(14)20-13/h3-5,8-9,16H,2,6-7H2,1H3
InChIKeyBWAXOSXMNCFSPE-UHFFFAOYSA-N
MW290.37 g/mol
LogP2.79
Rot. Bonds5

About N-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]ethanamine

N-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]ethanamine (PubChem CID 62447756) has the molecular formula C14H15FN4S and a molecular weight of 290.37 g/mol. Its IUPAC name is N-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]ethanamine
PubChem CID62447756
Molecular FormulaC14H15FN4S
Molecular Weight290.37 g/mol
Exact Mass290.10
IUPAC NameN-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]ethanamine
SMILESCCNCc1sc2cccc(F)c2c1Cn1cncn1
InChIInChI=1S/C14H15FN4S/c1-2-16-6-13-10(7-19-9-17-8-18-19)14-11(15)4-3-5-12(14)20-13/h3-5,8-9,16H,2,6-7H2,1H3
InChIKeyBWAXOSXMNCFSPE-UHFFFAOYSA-N
XLogP2.79
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]ethanamine?
The IUPAC name of N-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]ethanamine (CID 62447756) is N-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]ethanamine is CCNCc1sc2cccc(F)c2c1Cn1cncn1.
What is the InChIKey of N-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]ethanamine?
The InChIKey is BWAXOSXMNCFSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4S/c1-2-16-6-13-10(7-19-9-17-8-18-19)14-11(15)4-3-5-12(14)20-13/h3-5,8-9,16H,2,6-7H2,1H3.
What are the key properties of N-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]ethanamine?
N-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]ethanamine has a molecular weight of 290.37 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]ethanamine is sourced from PubChem (CID 62447756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).