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

C14H15BrN4S — CID 166364342

IUPACN-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine
SMILESCc1nc(CCNCc2cc3cc(Br)ccc3s2)n[nH]1
InChIInChI=1S/C14H15BrN4S/c1-9-17-14(19-18-9)4-5-16-8-12-7-10-6-11(15)2-3-13(10)20-12/h2-3,6-7,16H,4-5,8H2,1H3,(H,17,18,19)
InChIKeyDQRBDBPIBUGTEP-UHFFFAOYSA-N
MW351.27 g/mol
LogP3.42
Rot. Bonds5

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

N-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine (PubChem CID 166364342) has the molecular formula C14H15BrN4S and a molecular weight of 351.27 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.

Molecular Properties

Compound NameN-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine
PubChem CID166364342
Molecular FormulaC14H15BrN4S
Molecular Weight351.27 g/mol
Exact Mass350.02
IUPAC NameN-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine
SMILESCc1nc(CCNCc2cc3cc(Br)ccc3s2)n[nH]1
InChIInChI=1S/C14H15BrN4S/c1-9-17-14(19-18-9)4-5-16-8-12-7-10-6-11(15)2-3-13(10)20-12/h2-3,6-7,16H,4-5,8H2,1H3,(H,17,18,19)
InChIKeyDQRBDBPIBUGTEP-UHFFFAOYSA-N
XLogP3.42
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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?
The IUPAC name of N-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine (CID 166364342) is N-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine.
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?
The canonical SMILES for N-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine is Cc1nc(CCNCc2cc3cc(Br)ccc3s2)n[nH]1.
What is the InChIKey of N-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is DQRBDBPIBUGTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4S/c1-9-17-14(19-18-9)4-5-16-8-12-7-10-6-11(15)2-3-13(10)20-12/h2-3,6-7,16H,4-5,8H2,1H3,(H,17,18,19).
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?
N-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 351.27 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 166364342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).