N-[[1-[2-(4-bromopyrazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine

C11H17BrN6 — CID 62440961

IUPACN-[[1-[2-(4-bromopyrazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CCn2cc(Br)cn2)nn1
InChIInChI=1S/C11H17BrN6/c1-2-3-13-7-11-9-18(16-15-11)5-4-17-8-10(12)6-14-17/h6,8-9,13H,2-5,7H2,1H3
InChIKeyOCFPJEDBVAUILB-UHFFFAOYSA-N
MW313.20 g/mol
LogP1.44
Rot. Bonds7

About N-[[1-[2-(4-bromopyrazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine

N-[[1-[2-(4-bromopyrazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine (PubChem CID 62440961) has the molecular formula C11H17BrN6 and a molecular weight of 313.20 g/mol. Its IUPAC name is N-[[1-[2-(4-bromopyrazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[2-(4-bromopyrazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine
PubChem CID62440961
Molecular FormulaC11H17BrN6
Molecular Weight313.20 g/mol
Exact Mass312.07
IUPAC NameN-[[1-[2-(4-bromopyrazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CCn2cc(Br)cn2)nn1
InChIInChI=1S/C11H17BrN6/c1-2-3-13-7-11-9-18(16-15-11)5-4-17-8-10(12)6-14-17/h6,8-9,13H,2-5,7H2,1H3
InChIKeyOCFPJEDBVAUILB-UHFFFAOYSA-N
XLogP1.44
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 51.44
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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Related Compounds

N-[(1-pentyltriazol-4-yl)methyl]propan-1-amine
CID 66194122
N-[[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]methyl]propan-1-amine
CID 103014130
N-[[1-(2-ethylsulfonylethyl)triazol-4-yl]methyl]propan-1-amine
CID 66194117
N-[[1-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine
CID 114413045
N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66194700
N-[[1-(2-ethylbutyl)triazol-4-yl]methyl]propan-1-amine
CID 82931017
N-methyl-N-[2-[4-(propylaminomethyl)triazol-1-yl]ethyl]pentan-1-amine
CID 55074649
2-[(4-bromopyrazol-1-yl)methyl]-N-propylprop-2-en-1-amine
CID 103072043
N-[[1-[2-(2,5-dimethylmorpholin-4-yl)ethyl]triazol-4-yl]methyl]propan-1-amine
CID 62433705
N-[[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]methyl]propan-1-amine
CID 66191990
N-[[1-(3-phenoxypropyl)triazol-4-yl]methyl]propan-1-amine
CID 66192386
N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]propan-1-amine
CID 106449883

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(4-bromopyrazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[2-(4-bromopyrazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine (CID 62440961) is N-[[1-[2-(4-bromopyrazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[2-(4-bromopyrazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[2-(4-bromopyrazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(CCn2cc(Br)cn2)nn1.
What is the InChIKey of N-[[1-[2-(4-bromopyrazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine?
The InChIKey is OCFPJEDBVAUILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN6/c1-2-3-13-7-11-9-18(16-15-11)5-4-17-8-10(12)6-14-17/h6,8-9,13H,2-5,7H2,1H3.
What are the key properties of N-[[1-[2-(4-bromopyrazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine?
N-[[1-[2-(4-bromopyrazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine has a molecular weight of 313.20 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(4-bromopyrazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 62440961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).