N-[[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]ethanamine

C10H13BrN4S — CID 66193101

IUPACN-[[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(Cc2cc(Br)cs2)nn1
InChIInChI=1S/C10H13BrN4S/c1-2-12-4-9-5-15(14-13-9)6-10-3-8(11)7-16-10/h3,5,7,12H,2,4,6H2,1H3
InChIKeyZHSCABDUWBVSEW-UHFFFAOYSA-N
MW301.21 g/mol
LogP2.26
Rot. Bonds5

About N-[[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]ethanamine

N-[[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]ethanamine (PubChem CID 66193101) has the molecular formula C10H13BrN4S and a molecular weight of 301.21 g/mol. Its IUPAC name is N-[[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]ethanamine
PubChem CID66193101
Molecular FormulaC10H13BrN4S
Molecular Weight301.21 g/mol
Exact Mass300.00
IUPAC NameN-[[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(Cc2cc(Br)cs2)nn1
InChIInChI=1S/C10H13BrN4S/c1-2-12-4-9-5-15(14-13-9)6-10-3-8(11)7-16-10/h3,5,7,12H,2,4,6H2,1H3
InChIKeyZHSCABDUWBVSEW-UHFFFAOYSA-N
XLogP2.26
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.21
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[(5-chlorothiophen-2-yl)methyl]triazol-4-yl]methyl]ethanamine
CID 66194460
N-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]methyl]ethanamine
CID 66192160
N-[[1-[(5-bromofuran-2-yl)methyl]triazol-4-yl]methyl]ethanamine
CID 66192534
1-[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]ethanone
CID 130566972
1-[(4-bromothiophen-2-yl)methyl]triazol-4-amine
CID 79542195
4-(1-bromoethyl)-1-[(4-bromothiophen-2-yl)methyl]triazole
CID 81448553
N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66194700
N-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]ethanamine
CID 66191763
N-[[1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]triazol-4-yl]methyl]ethanamine
CID 66193876
N-[[1-[(3-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66193266
N-[[1-(thiophen-2-ylmethyl)triazol-4-yl]methyl]propan-1-amine
CID 66192968
N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]ethanamine
CID 66193895

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]ethanamine (CID 66193101) is N-[[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]ethanamine is CCNCc1cn(Cc2cc(Br)cs2)nn1.
What is the InChIKey of N-[[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]ethanamine?
The InChIKey is ZHSCABDUWBVSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4S/c1-2-12-4-9-5-15(14-13-9)6-10-3-8(11)7-16-10/h3,5,7,12H,2,4,6H2,1H3.
What are the key properties of N-[[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]ethanamine?
N-[[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]ethanamine has a molecular weight of 301.21 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 66193101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).