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

C12H17BrN4S — CID 66192881

IUPACN-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cn(Cc2csc(Br)c2)nn1
InChIInChI=1S/C12H17BrN4S/c1-9(2)4-14-5-11-7-17(16-15-11)6-10-3-12(13)18-8-10/h3,7-9,14H,4-6H2,1-2H3
InChIKeyBMODQUVWONDSPV-UHFFFAOYSA-N
MW329.27 g/mol
LogP2.90
Rot. Bonds6

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

N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine (PubChem CID 66192881) 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-1-amine.

Molecular Properties

Compound NameN-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
PubChem CID66192881
Molecular FormulaC12H17BrN4S
Molecular Weight329.27 g/mol
Exact Mass328.04
IUPAC NameN-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cn(Cc2csc(Br)c2)nn1
InChIInChI=1S/C12H17BrN4S/c1-9(2)4-14-5-11-7-17(16-15-11)6-10-3-12(13)18-8-10/h3,7-9,14H,4-6H2,1-2H3
InChIKeyBMODQUVWONDSPV-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-1-amine?
The IUPAC name of N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine (CID 66192881) is N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cn(Cc2csc(Br)c2)nn1.
What is the InChIKey of N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is BMODQUVWONDSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4S/c1-9(2)4-14-5-11-7-17(16-15-11)6-10-3-12(13)18-8-10/h3,7-9,14H,4-6H2,1-2H3.
What are the key properties of N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine?
N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 329.27 g/mol, XLogP of 2.90, 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-3-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 66192881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).