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

C12H18BrN5S — CID 55073989

IUPACN-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]ethanamine
SMILESCNCc1cn(CCN(C)Cc2cc(Br)cs2)nn1
InChIInChI=1S/C12H18BrN5S/c1-14-6-11-7-18(16-15-11)4-3-17(2)8-12-5-10(13)9-19-12/h5,7,9,14H,3-4,6,8H2,1-2H3
InChIKeyQHSWKYJPKZYZDF-UHFFFAOYSA-N
MW344.28 g/mol
LogP1.95
Rot. Bonds7

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

N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]ethanamine (PubChem CID 55073989) has the molecular formula C12H18BrN5S and a molecular weight of 344.28 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]ethanamine
PubChem CID55073989
Molecular FormulaC12H18BrN5S
Molecular Weight344.28 g/mol
Exact Mass343.05
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]ethanamine
SMILESCNCc1cn(CCN(C)Cc2cc(Br)cs2)nn1
InChIInChI=1S/C12H18BrN5S/c1-14-6-11-7-18(16-15-11)4-3-17(2)8-12-5-10(13)9-19-12/h5,7,9,14H,3-4,6,8H2,1-2H3
InChIKeyQHSWKYJPKZYZDF-UHFFFAOYSA-N
XLogP1.95
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-1-(1-{[1-(2-thienylmethyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methanamine
CID 28139267
1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-[(3-methyltriazol-4-yl)methyl]methanamine
CID 128994762
4-(Methylsulfanylmethyl)-1-(1-thiophen-2-ylethyl)triazole
CID 68514341
4-(Methylsulfanylmethyl)-1-(thiophen-2-ylmethyl)triazole
CID 68518939
4-(5-Bromothiophen-2-yl)-1-propyltriazole
CID 135305771
4-Butyl-1-(thiophen-2-ylmethyl)triazole
CID 174712957
N-[(4-bromothiophen-2-yl)methyl]-1,3,5-trimethylpyrazol-4-amine
CID 28972971
N-[(4-bromothiophen-2-yl)methyl]-1-pyrazol-1-ylpropan-2-amine
CID 43435104
N-[(4-bromothiophen-2-yl)methyl]-1-methyl-1H-pyrazol-4-amine
CID 43534759
N-[(5-bromothiophen-2-yl)methyl]-1-methyl-1H-pyrazol-4-amine
CID 43534857
N-[(4-Bromothiophen-2-yl)methyl]-1-ethyl-1H-pyrazol-4-amine
CID 43543293
N-[(5-Bromothiophen-2-yl)methyl]-1-ethyl-1H-pyrazol-4-amine
CID 43543389

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]ethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]ethanamine (CID 55073989) is N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]ethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]ethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]ethanamine is CNCc1cn(CCN(C)Cc2cc(Br)cs2)nn1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]ethanamine?
The InChIKey is QHSWKYJPKZYZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN5S/c1-14-6-11-7-18(16-15-11)4-3-17(2)8-12-5-10(13)9-19-12/h5,7,9,14H,3-4,6,8H2,1-2H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]ethanamine?
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]ethanamine has a molecular weight of 344.28 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]ethanamine is sourced from PubChem (CID 55073989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).