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

C10H12Br2N4S — CID 102835730

IUPACN-[(4,5-dibromothiophen-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnnc1CCNCc1cc(Br)c(Br)s1
InChIInChI=1S/C10H12Br2N4S/c1-16-6-14-15-9(16)2-3-13-5-7-4-8(11)10(12)17-7/h4,6,13H,2-3,5H2,1H3
InChIKeyLRDREPLEJXCHBV-UHFFFAOYSA-N
MW380.11 g/mol
LogP2.73
Rot. Bonds5

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

N-[(4,5-dibromothiophen-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 102835730) has the molecular formula C10H12Br2N4S and a molecular weight of 380.11 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID102835730
Molecular FormulaC10H12Br2N4S
Molecular Weight380.11 g/mol
Exact Mass377.91
IUPAC NameN-[(4,5-dibromothiophen-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnnc1CCNCc1cc(Br)c(Br)s1
InChIInChI=1S/C10H12Br2N4S/c1-16-6-14-15-9(16)2-3-13-5-7-4-8(11)10(12)17-7/h4,6,13H,2-3,5H2,1H3
InChIKeyLRDREPLEJXCHBV-UHFFFAOYSA-N
XLogP2.73
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.11
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4,5-dibromofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 55202670
N-[(3-bromo-4-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 113365432
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332405
N-[(4,5-dibromothiophen-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 103005329
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332623
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 107124058
2-(4-methyl-1,2,4-triazol-3-yl)-N-(pyrimidin-5-ylmethyl)ethanamine
CID 63332413
(2R)-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propan-2-ol
CID 106932117
N-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylethanamine
CID 102830487
N-[(4-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63328885
N-[(2,6-dichlorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63329248
N-[(5-chlorofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332265

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (CID 102835730) is N-[(4,5-dibromothiophen-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is Cn1cnnc1CCNCc1cc(Br)c(Br)s1.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is LRDREPLEJXCHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Br2N4S/c1-16-6-14-15-9(16)2-3-13-5-7-4-8(11)10(12)17-7/h4,6,13H,2-3,5H2,1H3.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
N-[(4,5-dibromothiophen-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 380.11 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 102835730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).