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

C11H15BrN4S — CID 106047165

IUPAC2-(5-bromothiophen-2-yl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine
SMILESCc1nnc(CNCCc2ccc(Br)s2)n1C
InChIInChI=1S/C11H15BrN4S/c1-8-14-15-11(16(8)2)7-13-6-5-9-3-4-10(12)17-9/h3-4,13H,5-7H2,1-2H3
InChIKeyUXKLEQDSQPVCEI-UHFFFAOYSA-N
MW315.24 g/mol
LogP2.28
Rot. Bonds5

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

2-(5-bromothiophen-2-yl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine (PubChem CID 106047165) has the molecular formula C11H15BrN4S and a molecular weight of 315.24 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine
PubChem CID106047165
Molecular FormulaC11H15BrN4S
Molecular Weight315.24 g/mol
Exact Mass314.02
IUPAC Name2-(5-bromothiophen-2-yl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine
SMILESCc1nnc(CNCCc2ccc(Br)s2)n1C
InChIInChI=1S/C11H15BrN4S/c1-8-14-15-11(16(8)2)7-13-6-5-9-3-4-10(12)17-9/h3-4,13H,5-7H2,1-2H3
InChIKeyUXKLEQDSQPVCEI-UHFFFAOYSA-N
XLogP2.28
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 52.28
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

2-(5-bromothiophen-2-yl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 106047099
1-[(5-bromothiophen-2-yl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111363478
2-(5-bromothiophen-2-yl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 106046837
4-[(5-bromothiophen-2-yl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111361032
2-(5-bromothiophen-2-yl)-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride
CID 115593241
N-[2-(5-bromothiophen-2-yl)ethyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 106047111
N-[(2-bromo-4-methylphenyl)methyl]-2-(5-bromothiophen-2-yl)ethanamine
CID 114140050
2-(5-bromothiophen-2-yl)-N-[(2,3-dimethylphenyl)methyl]ethanamine
CID 106043701
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 80688741
2-(5-bromothiophen-2-yl)-N-[(4-chlorophenyl)methyl]ethanamine
CID 113227156
2-(5-bromothiophen-2-yl)-N-(1H-pyrrol-3-ylmethyl)ethanamine
CID 115686125
2-(5-bromothiophen-2-yl)-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]ethanamine
CID 106044016

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The IUPAC name of 2-(5-bromothiophen-2-yl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine (CID 106047165) is 2-(5-bromothiophen-2-yl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine is Cc1nnc(CNCCc2ccc(Br)s2)n1C.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The InChIKey is UXKLEQDSQPVCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4S/c1-8-14-15-11(16(8)2)7-13-6-5-9-3-4-10(12)17-9/h3-4,13H,5-7H2,1-2H3.
What are the key properties of 2-(5-bromothiophen-2-yl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine?
2-(5-bromothiophen-2-yl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine has a molecular weight of 315.24 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 106047165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).