1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine

C15H17FN4S — CID 62446961

IUPAC1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine
SMILESCNCc1sc2cccc(F)c2c1Cn1nc(C)nc1C
InChIInChI=1S/C15H17FN4S/c1-9-18-10(2)20(19-9)8-11-14(7-17-3)21-13-6-4-5-12(16)15(11)13/h4-6,17H,7-8H2,1-3H3
InChIKeyHJFXCHYHARJHPF-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.02
Rot. Bonds4

About 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine

1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine (PubChem CID 62446961) has the molecular formula C15H17FN4S and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine
PubChem CID62446961
Molecular FormulaC15H17FN4S
Molecular Weight304.39 g/mol
Exact Mass304.12
IUPAC Name1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine
SMILESCNCc1sc2cccc(F)c2c1Cn1nc(C)nc1C
InChIInChI=1S/C15H17FN4S/c1-9-18-10(2)20(19-9)8-11-14(7-17-3)21-13-6-4-5-12(16)15(11)13/h4-6,17H,7-8H2,1-3H3
InChIKeyHJFXCHYHARJHPF-UHFFFAOYSA-N
XLogP3.02
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine (CID 62446961) is 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine is CNCc1sc2cccc(F)c2c1Cn1nc(C)nc1C.
What is the InChIKey of 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine?
The InChIKey is HJFXCHYHARJHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4S/c1-9-18-10(2)20(19-9)8-11-14(7-17-3)21-13-6-4-5-12(16)15(11)13/h4-6,17H,7-8H2,1-3H3.
What are the key properties of 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine?
1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine has a molecular weight of 304.39 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine is sourced from PubChem (CID 62446961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).