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

C11H15BrN4S — CID 66192010

IUPACN-[[1-[(5-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(Cc2ccc(Br)s2)nn1
InChIInChI=1S/C11H15BrN4S/c1-8(2)13-5-9-6-16(15-14-9)7-10-3-4-11(12)17-10/h3-4,6,8,13H,5,7H2,1-2H3
InChIKeyQCWYUXHDORXZBR-UHFFFAOYSA-N
MW315.24 g/mol
LogP2.65
Rot. Bonds5

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

N-[[1-[(5-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]propan-2-amine (PubChem CID 66192010) has the molecular formula C11H15BrN4S and a molecular weight of 315.24 g/mol. Its IUPAC name is N-[[1-[(5-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[(5-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]propan-2-amine
PubChem CID66192010
Molecular FormulaC11H15BrN4S
Molecular Weight315.24 g/mol
Exact Mass314.02
IUPAC NameN-[[1-[(5-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(Cc2ccc(Br)s2)nn1
InChIInChI=1S/C11H15BrN4S/c1-8(2)13-5-9-6-16(15-14-9)7-10-3-4-11(12)17-10/h3-4,6,8,13H,5,7H2,1-2H3
InChIKeyQCWYUXHDORXZBR-UHFFFAOYSA-N
XLogP2.65
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 52.65
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-2-yl)methyl]triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[(5-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]propan-2-amine (CID 66192010) is N-[[1-[(5-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[(5-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[(5-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cn(Cc2ccc(Br)s2)nn1.
What is the InChIKey of N-[[1-[(5-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]propan-2-amine?
The InChIKey is QCWYUXHDORXZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4S/c1-8(2)13-5-9-6-16(15-14-9)7-10-3-4-11(12)17-10/h3-4,6,8,13H,5,7H2,1-2H3.
What are the key properties of N-[[1-[(5-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]propan-2-amine?
N-[[1-[(5-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]propan-2-amine has a molecular weight of 315.24 g/mol, XLogP of 2.65, 5 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)methyl]triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 66192010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).