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

C14H15FN4S — CID 62447720

IUPAC[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine
SMILESCc1nc(C)n(Cc2c(CN)sc3cccc(F)c23)n1
InChIInChI=1S/C14H15FN4S/c1-8-17-9(2)19(18-8)7-10-13(6-16)20-12-5-3-4-11(15)14(10)12/h3-5H,6-7,16H2,1-2H3
InChIKeyDAJXYIJWUMBZGD-UHFFFAOYSA-N
MW290.37 g/mol
LogP2.76
Rot. Bonds3

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

[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine (PubChem CID 62447720) has the molecular formula C14H15FN4S and a molecular weight of 290.37 g/mol. Its IUPAC name is [3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine.

Molecular Properties

Compound Name[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine
PubChem CID62447720
Molecular FormulaC14H15FN4S
Molecular Weight290.37 g/mol
Exact Mass290.10
IUPAC Name[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine
SMILESCc1nc(C)n(Cc2c(CN)sc3cccc(F)c23)n1
InChIInChI=1S/C14H15FN4S/c1-8-17-9(2)19(18-8)7-10-13(6-16)20-12-5-3-4-11(15)14(10)12/h3-5H,6-7,16H2,1-2H3
InChIKeyDAJXYIJWUMBZGD-UHFFFAOYSA-N
XLogP2.76
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine?
The IUPAC name of [3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine (CID 62447720) is [3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine.
What is the SMILES notation for [3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine?
The canonical SMILES for [3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine is Cc1nc(C)n(Cc2c(CN)sc3cccc(F)c23)n1.
What is the InChIKey of [3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine?
The InChIKey is DAJXYIJWUMBZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4S/c1-8-17-9(2)19(18-8)7-10-13(6-16)20-12-5-3-4-11(15)14(10)12/h3-5H,6-7,16H2,1-2H3.
What are the key properties of [3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine?
[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine has a molecular weight of 290.37 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine is sourced from PubChem (CID 62447720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).