N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine

C12H17BrN4S — CID 66193849

IUPACN-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cn(Cc2csc(Br)c2)nn1
InChIInChI=1S/C12H17BrN4S/c1-12(2,3)14-5-10-7-17(16-15-10)6-9-4-11(13)18-8-9/h4,7-8,14H,5-6H2,1-3H3
InChIKeyFOMBRKFJPPXPJZ-UHFFFAOYSA-N
MW329.27 g/mol
LogP3.04
Rot. Bonds4

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

N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine (PubChem CID 66193849) has the molecular formula C12H17BrN4S and a molecular weight of 329.27 g/mol. Its IUPAC name is N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine
PubChem CID66193849
Molecular FormulaC12H17BrN4S
Molecular Weight329.27 g/mol
Exact Mass328.04
IUPAC NameN-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cn(Cc2csc(Br)c2)nn1
InChIInChI=1S/C12H17BrN4S/c1-12(2,3)14-5-10-7-17(16-15-10)6-9-4-11(13)18-8-9/h4,7-8,14H,5-6H2,1-3H3
InChIKeyFOMBRKFJPPXPJZ-UHFFFAOYSA-N
XLogP3.04
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 31162386
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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
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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-((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
[1-[(5-Bromothiophen-3-yl)methyl]triazol-4-yl]methanamine
CID 62055144
1-[2-[(5-Bromothiophen-3-yl)methyl-methylamino]ethyl]pyrazol-4-amine
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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine (CID 66193849) is N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1cn(Cc2csc(Br)c2)nn1.
What is the InChIKey of N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is FOMBRKFJPPXPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4S/c1-12(2,3)14-5-10-7-17(16-15-10)6-9-4-11(13)18-8-9/h4,7-8,14H,5-6H2,1-3H3.
What are the key properties of N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine?
N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 329.27 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 66193849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).