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

C15H17FN4S — CID 105038877

IUPAC1-(6-fluoro-1-benzothiophen-2-yl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
SMILESCCCn1nncc1C(NC)c1cc2ccc(F)cc2s1
InChIInChI=1S/C15H17FN4S/c1-3-6-20-12(9-18-19-20)15(17-2)14-7-10-4-5-11(16)8-13(10)21-14/h4-5,7-9,15,17H,3,6H2,1-2H3
InChIKeySSZJCLQTGNVZQX-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.35
Rot. Bonds5

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

1-(6-fluoro-1-benzothiophen-2-yl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine (PubChem CID 105038877) has the molecular formula C15H17FN4S and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-(6-fluoro-1-benzothiophen-2-yl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine.

Molecular Properties

Compound Name1-(6-fluoro-1-benzothiophen-2-yl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
PubChem CID105038877
Molecular FormulaC15H17FN4S
Molecular Weight304.39 g/mol
Exact Mass304.12
IUPAC Name1-(6-fluoro-1-benzothiophen-2-yl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
SMILESCCCn1nncc1C(NC)c1cc2ccc(F)cc2s1
InChIInChI=1S/C15H17FN4S/c1-3-6-20-12(9-18-19-20)15(17-2)14-7-10-4-5-11(16)8-13(10)21-14/h4-5,7-9,15,17H,3,6H2,1-2H3
InChIKeySSZJCLQTGNVZQX-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
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-propyltriazol-4-yl)methanamine?
The IUPAC name of 1-(6-fluoro-1-benzothiophen-2-yl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine (CID 105038877) is 1-(6-fluoro-1-benzothiophen-2-yl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine.
What is the SMILES notation for 1-(6-fluoro-1-benzothiophen-2-yl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine?
The canonical SMILES for 1-(6-fluoro-1-benzothiophen-2-yl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine is CCCn1nncc1C(NC)c1cc2ccc(F)cc2s1.
What is the InChIKey of 1-(6-fluoro-1-benzothiophen-2-yl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine?
The InChIKey is SSZJCLQTGNVZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4S/c1-3-6-20-12(9-18-19-20)15(17-2)14-7-10-4-5-11(16)8-13(10)21-14/h4-5,7-9,15,17H,3,6H2,1-2H3.
What are the key properties of 1-(6-fluoro-1-benzothiophen-2-yl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine?
1-(6-fluoro-1-benzothiophen-2-yl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine has a molecular weight of 304.39 g/mol, XLogP of 3.35, 5 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-propyltriazol-4-yl)methanamine is sourced from PubChem (CID 105038877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).