N-[(5-bromo-3-methyltriazol-4-yl)-(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine

C13H21BrN6 — CID 106465154

IUPACN-[(5-bromo-3-methyltriazol-4-yl)-(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cn(C)nc1CC)c1c(Br)nnn1C
InChIInChI=1S/C13H21BrN6/c1-5-7-15-11(12-13(14)16-18-20(12)4)9-8-19(3)17-10(9)6-2/h8,11,15H,5-7H2,1-4H3
InChIKeyMEMMNDLAUCHXJV-UHFFFAOYSA-N
MW341.26 g/mol
LogP1.96
Rot. Bonds6

About N-[(5-bromo-3-methyltriazol-4-yl)-(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine

N-[(5-bromo-3-methyltriazol-4-yl)-(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine (PubChem CID 106465154) has the molecular formula C13H21BrN6 and a molecular weight of 341.26 g/mol. Its IUPAC name is N-[(5-bromo-3-methyltriazol-4-yl)-(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-3-methyltriazol-4-yl)-(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine
PubChem CID106465154
Molecular FormulaC13H21BrN6
Molecular Weight341.26 g/mol
Exact Mass340.10
IUPAC NameN-[(5-bromo-3-methyltriazol-4-yl)-(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cn(C)nc1CC)c1c(Br)nnn1C
InChIInChI=1S/C13H21BrN6/c1-5-7-15-11(12-13(14)16-18-20(12)4)9-8-19(3)17-10(9)6-2/h8,11,15H,5-7H2,1-4H3
InChIKeyMEMMNDLAUCHXJV-UHFFFAOYSA-N
XLogP1.96
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.26
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(5-bromo-3-methyltriazol-4-yl)-pyrimidin-5-ylmethyl]propan-1-amine
CID 106465272
N-[(5-bromo-3-methyltriazol-4-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 106462267
N-[(4-bromo-3,5-dimethylphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine
CID 106463063
N-[(5-bromo-3-methyltriazol-4-yl)-(furan-2-yl)methyl]propan-1-amine
CID 106462297
N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichlorophenyl)methyl]propan-1-amine
CID 106465347
N-[(5-bromo-3-methyltriazol-4-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 106465234
N-[(4-bromo-2-methoxyphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine
CID 106464593
N-[(5-bromo-3-methyltriazol-4-yl)-(4-propylthiadiazol-5-yl)methyl]propan-1-amine
CID 106464936
N-[(5-bromo-3-methyltriazol-4-yl)-(4-ethylsulfanylphenyl)methyl]propan-1-amine
CID 106849259
1-(3-ethyl-1-methylpyrazol-4-yl)-N-propylbutan-1-amine
CID 102811930
N-[(5-bromo-3-methyltriazol-4-yl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine
CID 106465227
N-[(2,5-difluorophenyl)-(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine
CID 102812310

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-methyltriazol-4-yl)-(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-3-methyltriazol-4-yl)-(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine (CID 106465154) is N-[(5-bromo-3-methyltriazol-4-yl)-(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-3-methyltriazol-4-yl)-(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-3-methyltriazol-4-yl)-(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine is CCCNC(c1cn(C)nc1CC)c1c(Br)nnn1C.
What is the InChIKey of N-[(5-bromo-3-methyltriazol-4-yl)-(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine?
The InChIKey is MEMMNDLAUCHXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN6/c1-5-7-15-11(12-13(14)16-18-20(12)4)9-8-19(3)17-10(9)6-2/h8,11,15H,5-7H2,1-4H3.
What are the key properties of N-[(5-bromo-3-methyltriazol-4-yl)-(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine?
N-[(5-bromo-3-methyltriazol-4-yl)-(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine has a molecular weight of 341.26 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-methyltriazol-4-yl)-(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 106465154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).