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

C11H15BrN4S — CID 66194700

IUPACN-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(Cc2csc(Br)c2)nn1
InChIInChI=1S/C11H15BrN4S/c1-2-3-13-5-10-7-16(15-14-10)6-9-4-11(12)17-8-9/h4,7-8,13H,2-3,5-6H2,1H3
InChIKeyXHDMHNDIDAPLPM-UHFFFAOYSA-N
MW315.24 g/mol
LogP2.65
Rot. Bonds6

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

N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine (PubChem CID 66194700) has the molecular formula C11H15BrN4S and a molecular weight of 315.24 g/mol. Its IUPAC name is N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine
PubChem CID66194700
Molecular FormulaC11H15BrN4S
Molecular Weight315.24 g/mol
Exact Mass314.02
IUPAC NameN-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(Cc2csc(Br)c2)nn1
InChIInChI=1S/C11H15BrN4S/c1-2-3-13-5-10-7-16(15-14-10)6-9-4-11(12)17-8-9/h4,7-8,13H,2-3,5-6H2,1H3
InChIKeyXHDMHNDIDAPLPM-UHFFFAOYSA-N
XLogP2.65
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66192365
N-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66192578
2-[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]acetic acid
CID 107461850
N-[[1-(thiophen-2-ylmethyl)triazol-4-yl]methyl]propan-1-amine
CID 66192968
N-[(1-pentyltriazol-4-yl)methyl]propan-1-amine
CID 66194122
N-[[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]ethanamine
CID 66193101
N-[[1-[2-(4-bromopyrazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine
CID 62440961
N-[[1-(1,3-benzodioxol-5-ylmethyl)triazol-4-yl]methyl]propan-1-amine
CID 66192750
N-[[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66191986
N-[[1-(2-ethylsulfonylethyl)triazol-4-yl]methyl]propan-1-amine
CID 66194117
N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 106869351
N-[[1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66193734

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine (CID 66194700) is N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(Cc2csc(Br)c2)nn1.
What is the InChIKey of N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine?
The InChIKey is XHDMHNDIDAPLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4S/c1-2-3-13-5-10-7-16(15-14-10)6-9-4-11(12)17-8-9/h4,7-8,13H,2-3,5-6H2,1H3.
What are the key properties of N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine?
N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine has a molecular weight of 315.24 g/mol, XLogP of 2.65, 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]propan-1-amine is sourced from PubChem (CID 66194700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).