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

C12H17BrN4S — CID 106046837

IUPAC2-(5-bromothiophen-2-yl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]ethanamine
SMILESCC(C)n1ncnc1CNCCc1ccc(Br)s1
InChIInChI=1S/C12H17BrN4S/c1-9(2)17-12(15-8-16-17)7-14-6-5-10-3-4-11(13)18-10/h3-4,8-9,14H,5-7H2,1-2H3
InChIKeyOFCIRWFXONOSCW-UHFFFAOYSA-N
MW329.27 g/mol
LogP3.02
Rot. Bonds6

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

2-(5-bromothiophen-2-yl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]ethanamine (PubChem CID 106046837) has the molecular formula C12H17BrN4S and a molecular weight of 329.27 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]ethanamine
PubChem CID106046837
Molecular FormulaC12H17BrN4S
Molecular Weight329.27 g/mol
Exact Mass328.04
IUPAC Name2-(5-bromothiophen-2-yl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]ethanamine
SMILESCC(C)n1ncnc1CNCCc1ccc(Br)s1
InChIInChI=1S/C12H17BrN4S/c1-9(2)17-12(15-8-16-17)7-14-6-5-10-3-4-11(13)18-10/h3-4,8-9,14H,5-7H2,1-2H3
InChIKeyOFCIRWFXONOSCW-UHFFFAOYSA-N
XLogP3.02
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 53.02
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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 106047165
2-(5-chlorothiophen-2-yl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 106046503
5-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]hexan-1-amine
CID 115325336
2-(cyclopenten-1-yl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 114153915
(2R)-1-[2-(5-bromothiophen-2-yl)ethylamino]propan-2-ol
CID 96666636
2-(5-chlorothiophen-2-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 106046082
N-[2-(5-bromothiophen-2-yl)ethyl]-2-methylpentan-1-amine
CID 106043149
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-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 106047099
2-(5-bromothiophen-2-yl)-N-[(4-chlorophenyl)methyl]ethanamine
CID 113227156

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]ethanamine?
The IUPAC name of 2-(5-bromothiophen-2-yl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]ethanamine (CID 106046837) is 2-(5-bromothiophen-2-yl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]ethanamine.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]ethanamine?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]ethanamine is CC(C)n1ncnc1CNCCc1ccc(Br)s1.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]ethanamine?
The InChIKey is OFCIRWFXONOSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4S/c1-9(2)17-12(15-8-16-17)7-14-6-5-10-3-4-11(13)18-10/h3-4,8-9,14H,5-7H2,1-2H3.
What are the key properties of 2-(5-bromothiophen-2-yl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]ethanamine?
2-(5-bromothiophen-2-yl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]ethanamine has a molecular weight of 329.27 g/mol, XLogP of 3.02, 6 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-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 106046837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).