1-(6-fluoro-1-benzothiophen-2-yl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine

C13H13FN4S — CID 105043813

IUPAC1-(6-fluoro-1-benzothiophen-2-yl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine
SMILESCNC(c1cc2ccc(F)cc2s1)c1cnnn1C
InChIInChI=1S/C13H13FN4S/c1-15-13(10-7-16-17-18(10)2)12-5-8-3-4-9(14)6-11(8)19-12/h3-7,13,15H,1-2H3
InChIKeyVXKKKOBDIBARRD-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.48
Rot. Bonds3

About 1-(6-fluoro-1-benzothiophen-2-yl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine

1-(6-fluoro-1-benzothiophen-2-yl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine (PubChem CID 105043813) has the molecular formula C13H13FN4S and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-(6-fluoro-1-benzothiophen-2-yl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine.

Molecular Properties

Compound Name1-(6-fluoro-1-benzothiophen-2-yl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine
PubChem CID105043813
Molecular FormulaC13H13FN4S
Molecular Weight276.34 g/mol
Exact Mass276.08
IUPAC Name1-(6-fluoro-1-benzothiophen-2-yl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine
SMILESCNC(c1cc2ccc(F)cc2s1)c1cnnn1C
InChIInChI=1S/C13H13FN4S/c1-15-13(10-7-16-17-18(10)2)12-5-8-3-4-9(14)6-11(8)19-12/h3-7,13,15H,1-2H3
InChIKeyVXKKKOBDIBARRD-UHFFFAOYSA-N
XLogP2.48
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-1-benzothiophen-2-yl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine?
The IUPAC name of 1-(6-fluoro-1-benzothiophen-2-yl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine (CID 105043813) is 1-(6-fluoro-1-benzothiophen-2-yl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine.
What is the SMILES notation for 1-(6-fluoro-1-benzothiophen-2-yl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine?
The canonical SMILES for 1-(6-fluoro-1-benzothiophen-2-yl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine is CNC(c1cc2ccc(F)cc2s1)c1cnnn1C.
What is the InChIKey of 1-(6-fluoro-1-benzothiophen-2-yl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine?
The InChIKey is VXKKKOBDIBARRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4S/c1-15-13(10-7-16-17-18(10)2)12-5-8-3-4-9(14)6-11(8)19-12/h3-7,13,15H,1-2H3.
What are the key properties of 1-(6-fluoro-1-benzothiophen-2-yl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine?
1-(6-fluoro-1-benzothiophen-2-yl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine has a molecular weight of 276.34 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-1-benzothiophen-2-yl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine is sourced from PubChem (CID 105043813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).