N-[(6-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-2-(1-methyltriazol-4-yl)ethanamine

C15H17FN4S — CID 166269239

IUPACN-[(6-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-2-(1-methyltriazol-4-yl)ethanamine
SMILESCc1c(CNCCc2cn(C)nn2)sc2cc(F)ccc12
InChIInChI=1S/C15H17FN4S/c1-10-13-4-3-11(16)7-14(13)21-15(10)8-17-6-5-12-9-20(2)19-18-12/h3-4,7,9,17H,5-6,8H2,1-2H3
InChIKeyVEJFAYYFQXYHKI-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.81
Rot. Bonds5

About N-[(6-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-2-(1-methyltriazol-4-yl)ethanamine

N-[(6-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-2-(1-methyltriazol-4-yl)ethanamine (PubChem CID 166269239) has the molecular formula C15H17FN4S and a molecular weight of 304.39 g/mol. Its IUPAC name is N-[(6-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-2-(1-methyltriazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(6-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-2-(1-methyltriazol-4-yl)ethanamine
PubChem CID166269239
Molecular FormulaC15H17FN4S
Molecular Weight304.39 g/mol
Exact Mass304.12
IUPAC NameN-[(6-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-2-(1-methyltriazol-4-yl)ethanamine
SMILESCc1c(CNCCc2cn(C)nn2)sc2cc(F)ccc12
InChIInChI=1S/C15H17FN4S/c1-10-13-4-3-11(16)7-14(13)21-15(10)8-17-6-5-12-9-20(2)19-18-12/h3-4,7,9,17H,5-6,8H2,1-2H3
InChIKeyVEJFAYYFQXYHKI-UHFFFAOYSA-N
XLogP2.81
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(6-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-2-(1-methyltriazol-4-yl)ethanamine?
The IUPAC name of N-[(6-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-2-(1-methyltriazol-4-yl)ethanamine (CID 166269239) is N-[(6-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-2-(1-methyltriazol-4-yl)ethanamine.
What is the SMILES notation for N-[(6-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-2-(1-methyltriazol-4-yl)ethanamine?
The canonical SMILES for N-[(6-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-2-(1-methyltriazol-4-yl)ethanamine is Cc1c(CNCCc2cn(C)nn2)sc2cc(F)ccc12.
What is the InChIKey of N-[(6-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-2-(1-methyltriazol-4-yl)ethanamine?
The InChIKey is VEJFAYYFQXYHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4S/c1-10-13-4-3-11(16)7-14(13)21-15(10)8-17-6-5-12-9-20(2)19-18-12/h3-4,7,9,17H,5-6,8H2,1-2H3.
What are the key properties of N-[(6-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-2-(1-methyltriazol-4-yl)ethanamine?
N-[(6-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-2-(1-methyltriazol-4-yl)ethanamine has a molecular weight of 304.39 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-2-(1-methyltriazol-4-yl)ethanamine is sourced from PubChem (CID 166269239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).