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

C15H17FN4S — CID 105043593

IUPACN-[(6-fluoro-1-benzothiophen-2-yl)-(3-methyltriazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc2ccc(F)cc2s1)c1cnnn1C
InChIInChI=1S/C15H17FN4S/c1-3-6-17-15(12-9-18-19-20(12)2)14-7-10-4-5-11(16)8-13(10)21-14/h4-5,7-9,15,17H,3,6H2,1-2H3
InChIKeyKWOFAJAUFRTRAI-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.26
Rot. Bonds5

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

N-[(6-fluoro-1-benzothiophen-2-yl)-(3-methyltriazol-4-yl)methyl]propan-1-amine (PubChem CID 105043593) has the molecular formula C15H17FN4S and a molecular weight of 304.39 g/mol. Its IUPAC name is N-[(6-fluoro-1-benzothiophen-2-yl)-(3-methyltriazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(6-fluoro-1-benzothiophen-2-yl)-(3-methyltriazol-4-yl)methyl]propan-1-amine
PubChem CID105043593
Molecular FormulaC15H17FN4S
Molecular Weight304.39 g/mol
Exact Mass304.12
IUPAC NameN-[(6-fluoro-1-benzothiophen-2-yl)-(3-methyltriazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc2ccc(F)cc2s1)c1cnnn1C
InChIInChI=1S/C15H17FN4S/c1-3-6-17-15(12-9-18-19-20(12)2)14-7-10-4-5-11(16)8-13(10)21-14/h4-5,7-9,15,17H,3,6H2,1-2H3
InChIKeyKWOFAJAUFRTRAI-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(6-fluoro-1-benzothiophen-2-yl)-(3-methyltriazol-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(6-fluoro-1-benzothiophen-2-yl)-(3-methyltriazol-4-yl)methyl]propan-1-amine (CID 105043593) is N-[(6-fluoro-1-benzothiophen-2-yl)-(3-methyltriazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(6-fluoro-1-benzothiophen-2-yl)-(3-methyltriazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(6-fluoro-1-benzothiophen-2-yl)-(3-methyltriazol-4-yl)methyl]propan-1-amine is CCCNC(c1cc2ccc(F)cc2s1)c1cnnn1C.
What is the InChIKey of N-[(6-fluoro-1-benzothiophen-2-yl)-(3-methyltriazol-4-yl)methyl]propan-1-amine?
The InChIKey is KWOFAJAUFRTRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4S/c1-3-6-17-15(12-9-18-19-20(12)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 N-[(6-fluoro-1-benzothiophen-2-yl)-(3-methyltriazol-4-yl)methyl]propan-1-amine?
N-[(6-fluoro-1-benzothiophen-2-yl)-(3-methyltriazol-4-yl)methyl]propan-1-amine has a molecular weight of 304.39 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-fluoro-1-benzothiophen-2-yl)-(3-methyltriazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 105043593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).