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

C11H15BrN4S — CID 66193142

IUPACN-[[1-[(5-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(Cc2ccc(Br)s2)nn1
InChIInChI=1S/C11H15BrN4S/c1-2-5-13-6-9-7-16(15-14-9)8-10-3-4-11(12)17-10/h3-4,7,13H,2,5-6,8H2,1H3
InChIKeyPJEVLJRZOPLHDW-UHFFFAOYSA-N
MW315.24 g/mol
LogP2.65
Rot. Bonds6

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

N-[[1-[(5-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]propan-1-amine (PubChem CID 66193142) 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-1-amine.

Molecular Properties

Compound NameN-[[1-[(5-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]propan-1-amine
PubChem CID66193142
Molecular FormulaC11H15BrN4S
Molecular Weight315.24 g/mol
Exact Mass314.02
IUPAC NameN-[[1-[(5-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(Cc2ccc(Br)s2)nn1
InChIInChI=1S/C11H15BrN4S/c1-2-5-13-6-9-7-16(15-14-9)8-10-3-4-11(12)17-10/h3-4,7,13H,2,5-6,8H2,1H3
InChIKeyPJEVLJRZOPLHDW-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'}

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Related Compounds

N-methyl-1-(1-{[1-(2-thienylmethyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methanamine
CID 28139267
2-(5-Bromothiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine
CID 61631329
1-(5-Bromothiophen-2-yl)-1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-amine
CID 61631869
1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-[(3-methyltriazol-4-yl)methyl]methanamine
CID 128994762
4-(Methylsulfanylmethyl)-1-(1-thiophen-2-ylethyl)triazole
CID 68514341
4-(Methylsulfanylmethyl)-1-(thiophen-2-ylmethyl)triazole
CID 68518939
1-[(5-Bromothiophen-2-yl)methyl]triazole
CID 86816503
3-(5-Bromothiophen-2-yl)-5-[(4-methyltriazol-1-yl)methyl]-2,5-dihydro-1,2-oxazole
CID 90835560
4-(5-Bromothiophen-2-yl)-1-propyltriazole
CID 135305771
4-Butyl-1-(thiophen-2-ylmethyl)triazole
CID 174712957
1-((5-Bromothiophen-2-yl)methyl)-1h-pyrazol-4-amine
CID 28374028
N-[(5-bromothiophen-2-yl)methyl]-1,3,5-trimethylpyrazol-4-amine
CID 28664787

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(5-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(5-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]propan-1-amine (CID 66193142) is N-[[1-[(5-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(5-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(5-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(Cc2ccc(Br)s2)nn1.
What is the InChIKey of N-[[1-[(5-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]propan-1-amine?
The InChIKey is PJEVLJRZOPLHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4S/c1-2-5-13-6-9-7-16(15-14-9)8-10-3-4-11(12)17-10/h3-4,7,13H,2,5-6,8H2,1H3.
What are the key properties of N-[[1-[(5-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]propan-1-amine?
N-[[1-[(5-bromothiophen-2-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-2-yl)methyl]triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66193142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).