N-[(5-bromothiophen-3-yl)methyl]-2-[4-(ethylaminomethyl)triazol-1-yl]-N-methylethanamine

C13H20BrN5S — CID 62462259

IUPACN-[(5-bromothiophen-3-yl)methyl]-2-[4-(ethylaminomethyl)triazol-1-yl]-N-methylethanamine
SMILESCCNCc1cn(CCN(C)Cc2csc(Br)c2)nn1
InChIInChI=1S/C13H20BrN5S/c1-3-15-7-12-9-19(17-16-12)5-4-18(2)8-11-6-13(14)20-10-11/h6,9-10,15H,3-5,7-8H2,1-2H3
InChIKeyYNEJZBNZSMPPMO-UHFFFAOYSA-N
MW358.31 g/mol
LogP2.34
Rot. Bonds8

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

N-[(5-bromothiophen-3-yl)methyl]-2-[4-(ethylaminomethyl)triazol-1-yl]-N-methylethanamine (PubChem CID 62462259) has the molecular formula C13H20BrN5S and a molecular weight of 358.31 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-2-[4-(ethylaminomethyl)triazol-1-yl]-N-methylethanamine.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-2-[4-(ethylaminomethyl)triazol-1-yl]-N-methylethanamine
PubChem CID62462259
Molecular FormulaC13H20BrN5S
Molecular Weight358.31 g/mol
Exact Mass357.06
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-2-[4-(ethylaminomethyl)triazol-1-yl]-N-methylethanamine
SMILESCCNCc1cn(CCN(C)Cc2csc(Br)c2)nn1
InChIInChI=1S/C13H20BrN5S/c1-3-15-7-12-9-19(17-16-12)5-4-18(2)8-11-6-13(14)20-10-11/h6,9-10,15H,3-5,7-8H2,1-2H3
InChIKeyYNEJZBNZSMPPMO-UHFFFAOYSA-N
XLogP2.34
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 52.34
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-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine
CID 54982436
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
n-((5-Bromothiophen-3-yl)methyl)-2-(1h-pyrazol-1-yl)ethan-1-amine
CID 56828835
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

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-2-[4-(ethylaminomethyl)triazol-1-yl]-N-methylethanamine?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-2-[4-(ethylaminomethyl)triazol-1-yl]-N-methylethanamine (CID 62462259) is N-[(5-bromothiophen-3-yl)methyl]-2-[4-(ethylaminomethyl)triazol-1-yl]-N-methylethanamine.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-2-[4-(ethylaminomethyl)triazol-1-yl]-N-methylethanamine?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-2-[4-(ethylaminomethyl)triazol-1-yl]-N-methylethanamine is CCNCc1cn(CCN(C)Cc2csc(Br)c2)nn1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-2-[4-(ethylaminomethyl)triazol-1-yl]-N-methylethanamine?
The InChIKey is YNEJZBNZSMPPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN5S/c1-3-15-7-12-9-19(17-16-12)5-4-18(2)8-11-6-13(14)20-10-11/h6,9-10,15H,3-5,7-8H2,1-2H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-2-[4-(ethylaminomethyl)triazol-1-yl]-N-methylethanamine?
N-[(5-bromothiophen-3-yl)methyl]-2-[4-(ethylaminomethyl)triazol-1-yl]-N-methylethanamine has a molecular weight of 358.31 g/mol, XLogP of 2.34, 8 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]-2-[4-(ethylaminomethyl)triazol-1-yl]-N-methylethanamine is sourced from PubChem (CID 62462259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).