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

C12H18BrN5S — CID 62462078

IUPACN-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]ethanamine
SMILESCNCc1cn(CCN(C)Cc2csc(Br)c2)nn1
InChIInChI=1S/C12H18BrN5S/c1-14-6-11-8-18(16-15-11)4-3-17(2)7-10-5-12(13)19-9-10/h5,8-9,14H,3-4,6-7H2,1-2H3
InChIKeyFYMAQIQJIHSVSV-UHFFFAOYSA-N
MW344.28 g/mol
LogP1.95
Rot. Bonds7

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

N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]ethanamine (PubChem CID 62462078) has the molecular formula C12H18BrN5S and a molecular weight of 344.28 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]ethanamine
PubChem CID62462078
Molecular FormulaC12H18BrN5S
Molecular Weight344.28 g/mol
Exact Mass343.05
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]ethanamine
SMILESCNCc1cn(CCN(C)Cc2csc(Br)c2)nn1
InChIInChI=1S/C12H18BrN5S/c1-14-6-11-8-18(16-15-11)4-3-17(2)7-10-5-12(13)19-9-10/h5,8-9,14H,3-4,6-7H2,1-2H3
InChIKeyFYMAQIQJIHSVSV-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-(3-thienylmethyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}methanamine bis(trifluoroacetate)
CID 31162386
4-(Methylsulfanylmethyl)-1-(thiophen-3-ylmethyl)triazole
CID 68515541
n-((5-Bromothiophen-3-yl)methyl)-1-(1h-pyrazol-1-yl)propan-2-amine
CID 43435001
N-[(5-bromothiophen-3-yl)methyl]-1-methylpyrazol-4-amine
CID 43647092
N-[(5-bromothiophen-3-yl)methyl]-1-ethylpyrazol-4-amine
CID 43647094
N-[2-[4-(aminomethyl)triazol-1-yl]ethyl]-N-(thiophen-3-ylmethyl)cyclopropanamine
CID 55072751
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]ethanamine
CID 55073989
2-[4-(aminomethyl)triazol-1-yl]-N-[(4-bromothiophen-2-yl)methyl]-N-methylethanamine
CID 55073990
N-methyl-1-[1-(3-piperidinylmethyl)-1H-1,2,3-triazol-4-yl]-N-(3-thienylmethyl)methanamine bis(trifluoroacetate)
CID 56854108
N-[(5-bromothiophen-3-yl)methyl]-1-[2-(diethylamino)ethyl]pyrazol-4-amine
CID 60931810
{1-[(thiophen-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methanamine
CID 62053952
[1-[(5-Bromothiophen-3-yl)methyl]triazol-4-yl]methanamine
CID 62055144

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]ethanamine?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]ethanamine (CID 62462078) is N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]ethanamine.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]ethanamine?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]ethanamine is CNCc1cn(CCN(C)Cc2csc(Br)c2)nn1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]ethanamine?
The InChIKey is FYMAQIQJIHSVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN5S/c1-14-6-11-8-18(16-15-11)4-3-17(2)7-10-5-12(13)19-9-10/h5,8-9,14H,3-4,6-7H2,1-2H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]ethanamine?
N-[(5-bromothiophen-3-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-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]ethanamine is sourced from PubChem (CID 62462078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).