N-[1-(5-bromothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine

C12H17BrN4S — CID 107049296

IUPACN-[1-(5-bromothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cn(C)nn1)c1ccc(Br)s1
InChIInChI=1S/C12H17BrN4S/c1-3-6-14-10(11-4-5-12(13)18-11)7-9-8-17(2)16-15-9/h4-5,8,10,14H,3,6-7H2,1-2H3
InChIKeyYHBZDOYIAPCLQN-UHFFFAOYSA-N
MW329.27 g/mol
LogP2.92
Rot. Bonds6

About N-[1-(5-bromothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine

N-[1-(5-bromothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine (PubChem CID 107049296) has the molecular formula C12H17BrN4S and a molecular weight of 329.27 g/mol. Its IUPAC name is N-[1-(5-bromothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(5-bromothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine
PubChem CID107049296
Molecular FormulaC12H17BrN4S
Molecular Weight329.27 g/mol
Exact Mass328.04
IUPAC NameN-[1-(5-bromothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cn(C)nn1)c1ccc(Br)s1
InChIInChI=1S/C12H17BrN4S/c1-3-6-14-10(11-4-5-12(13)18-11)7-9-8-17(2)16-15-9/h4-5,8,10,14H,3,6-7H2,1-2H3
InChIKeyYHBZDOYIAPCLQN-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1-benzothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine
CID 107064472
1-(5-bromothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanamine
CID 107049288
N-[1-(5-bromothiophen-2-yl)-2-(5-methyl-2-pyridinyl)ethyl]propan-1-amine
CID 66447120
N-[1-(5-chlorofuran-2-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine
CID 107064238
N-[2-(1-methyltriazol-4-yl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 107049488
N-[1-(3-methyl-2-pyridinyl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine
CID 107048847
N-[1-(2-chloro-4-methylphenyl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine
CID 107064044
N-[1-(3-ethyl-2-pyridinyl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine
CID 107050759
N-[1-(2,3-dihydro-1H-inden-5-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine
CID 107064185
N-[1-(1-benzofuran-3-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine
CID 107050731
1-(4-bromophenyl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine
CID 107048451
N-[1-(5-bromothiophen-2-yl)-2-propoxyethyl]propan-1-amine
CID 79575330

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(5-bromothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine (CID 107049296) is N-[1-(5-bromothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(5-bromothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(5-bromothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine is CCCNC(Cc1cn(C)nn1)c1ccc(Br)s1.
What is the InChIKey of N-[1-(5-bromothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine?
The InChIKey is YHBZDOYIAPCLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4S/c1-3-6-14-10(11-4-5-12(13)18-11)7-9-8-17(2)16-15-9/h4-5,8,10,14H,3,6-7H2,1-2H3.
What are the key properties of N-[1-(5-bromothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine?
N-[1-(5-bromothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine has a molecular weight of 329.27 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine is sourced from PubChem (CID 107049296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).