N-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine;2,2,2-trifluoroacetic acid

C16H16BrF3N4O2S — CID 166364341

IUPACN-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine;2,2,2-trifluoroacetic acid
SMILESCc1nc(CCNCc2cc3cc(Br)ccc3s2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15BrN4S.C2HF3O2/c1-9-17-14(19-18-9)4-5-16-8-12-7-10-6-11(15)2-3-13(10)20-12;3-2(4,5)1(6)7/h2-3,6-7,16H,4-5,8H2,1H3,(H,17,18,19);(H,6,7)
InChIKeyJQQZQGGXISUUJE-UHFFFAOYSA-N
MW465.30 g/mol
LogP4.06
Rot. Bonds5

About N-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine;2,2,2-trifluoroacetic acid

N-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 166364341) has the molecular formula C16H16BrF3N4O2S and a molecular weight of 465.30 g/mol. Its IUPAC name is N-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine;2,2,2-trifluoroacetic acid
PubChem CID166364341
Molecular FormulaC16H16BrF3N4O2S
Molecular Weight465.30 g/mol
Exact Mass464.01
IUPAC NameN-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine;2,2,2-trifluoroacetic acid
SMILESCc1nc(CCNCc2cc3cc(Br)ccc3s2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15BrN4S.C2HF3O2/c1-9-17-14(19-18-9)4-5-16-8-12-7-10-6-11(15)2-3-13(10)20-12;3-2(4,5)1(6)7/h2-3,6-7,16H,4-5,8H2,1H3,(H,17,18,19);(H,6,7)
InChIKeyJQQZQGGXISUUJE-UHFFFAOYSA-N
XLogP4.06
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.30
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine;2,2,2-trifluoroacetic acid 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 N-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine;2,2,2-trifluoroacetic acid (CID 166364341) is N-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine;2,2,2-trifluoroacetic acid is Cc1nc(CCNCc2cc3cc(Br)ccc3s2)n[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is JQQZQGGXISUUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4S.C2HF3O2/c1-9-17-14(19-18-9)4-5-16-8-12-7-10-6-11(15)2-3-13(10)20-12;3-2(4,5)1(6)7/h2-3,6-7,16H,4-5,8H2,1H3,(H,17,18,19);(H,6,7).
What are the key properties of N-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine;2,2,2-trifluoroacetic acid?
N-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 465.30 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166364341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).