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

C13H13FN4S — CID 62447755

IUPAC1-[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
SMILESCNCc1sc2cccc(F)c2c1Cn1cncn1
InChIInChI=1S/C13H13FN4S/c1-15-5-12-9(6-18-8-16-7-17-18)13-10(14)3-2-4-11(13)19-12/h2-4,7-8,15H,5-6H2,1H3
InChIKeyOQHHVEDJLWHIPC-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.40
Rot. Bonds4

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

1-[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]-N-methylmethanamine (PubChem CID 62447755) has the molecular formula C13H13FN4S and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
PubChem CID62447755
Molecular FormulaC13H13FN4S
Molecular Weight276.34 g/mol
Exact Mass276.08
IUPAC Name1-[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
SMILESCNCc1sc2cccc(F)c2c1Cn1cncn1
InChIInChI=1S/C13H13FN4S/c1-15-5-12-9(6-18-8-16-7-17-18)13-10(14)3-2-4-11(13)19-12/h2-4,7-8,15H,5-6H2,1H3
InChIKeyOQHHVEDJLWHIPC-UHFFFAOYSA-N
XLogP2.40
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]-N-methylmethanamine (CID 62447755) is 1-[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]-N-methylmethanamine is CNCc1sc2cccc(F)c2c1Cn1cncn1.
What is the InChIKey of 1-[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]-N-methylmethanamine?
The InChIKey is OQHHVEDJLWHIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4S/c1-15-5-12-9(6-18-8-16-7-17-18)13-10(14)3-2-4-11(13)19-12/h2-4,7-8,15H,5-6H2,1H3.
What are the key properties of 1-[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]-N-methylmethanamine?
1-[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]-N-methylmethanamine has a molecular weight of 276.34 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophen-2-yl]-N-methylmethanamine is sourced from PubChem (CID 62447755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).