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

C14H22BrN5S — CID 62462260

IUPACN-[[1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]ethyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CCN(C)Cc2csc(Br)c2)nn1
InChIInChI=1S/C14H22BrN5S/c1-3-4-16-8-13-10-20(18-17-13)6-5-19(2)9-12-7-14(15)21-11-12/h7,10-11,16H,3-6,8-9H2,1-2H3
InChIKeyFTKNWMDDURIUPW-UHFFFAOYSA-N
MW372.34 g/mol
LogP2.73
Rot. Bonds9

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

N-[[1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]ethyl]triazol-4-yl]methyl]propan-1-amine (PubChem CID 62462260) has the molecular formula C14H22BrN5S and a molecular weight of 372.34 g/mol. Its IUPAC name is N-[[1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]ethyl]triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]ethyl]triazol-4-yl]methyl]propan-1-amine
PubChem CID62462260
Molecular FormulaC14H22BrN5S
Molecular Weight372.34 g/mol
Exact Mass371.08
IUPAC NameN-[[1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]ethyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CCN(C)Cc2csc(Br)c2)nn1
InChIInChI=1S/C14H22BrN5S/c1-3-4-16-8-13-10-20(18-17-13)6-5-19(2)9-12-7-14(15)21-11-12/h7,10-11,16H,3-6,8-9H2,1-2H3
InChIKeyFTKNWMDDURIUPW-UHFFFAOYSA-N
XLogP2.73
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]ethyl]triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]ethyl]triazol-4-yl]methyl]propan-1-amine (CID 62462260) is N-[[1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]ethyl]triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]ethyl]triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]ethyl]triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(CCN(C)Cc2csc(Br)c2)nn1.
What is the InChIKey of N-[[1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]ethyl]triazol-4-yl]methyl]propan-1-amine?
The InChIKey is FTKNWMDDURIUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN5S/c1-3-4-16-8-13-10-20(18-17-13)6-5-19(2)9-12-7-14(15)21-11-12/h7,10-11,16H,3-6,8-9H2,1-2H3.
What are the key properties of N-[[1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]ethyl]triazol-4-yl]methyl]propan-1-amine?
N-[[1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]ethyl]triazol-4-yl]methyl]propan-1-amine has a molecular weight of 372.34 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]ethyl]triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 62462260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).