1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]triazol-4-yl]ethanamine

C12H19BrN6 — CID 114419561

IUPAC1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]triazol-4-yl]ethanamine
SMILESCCc1nn(CC)c(Cn2cc(C(C)N)nn2)c1Br
InChIInChI=1S/C12H19BrN6/c1-4-9-12(13)11(19(5-2)16-9)7-18-6-10(8(3)14)15-17-18/h6,8H,4-5,7,14H2,1-3H3
InChIKeyJFANLXSTCIIVAE-UHFFFAOYSA-N
MW327.23 g/mol
LogP1.89
Rot. Bonds5

About 1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]triazol-4-yl]ethanamine

1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]triazol-4-yl]ethanamine (PubChem CID 114419561) has the molecular formula C12H19BrN6 and a molecular weight of 327.23 g/mol. Its IUPAC name is 1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]triazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]triazol-4-yl]ethanamine
PubChem CID114419561
Molecular FormulaC12H19BrN6
Molecular Weight327.23 g/mol
Exact Mass326.09
IUPAC Name1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]triazol-4-yl]ethanamine
SMILESCCc1nn(CC)c(Cn2cc(C(C)N)nn2)c1Br
InChIInChI=1S/C12H19BrN6/c1-4-9-12(13)11(19(5-2)16-9)7-18-6-10(8(3)14)15-17-18/h6,8H,4-5,7,14H2,1-3H3
InChIKeyJFANLXSTCIIVAE-UHFFFAOYSA-N
XLogP1.89
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]triazol-4-amine
CID 79543366
1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrol-2-yl]ethanamine
CID 79102418
1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]ethanamine
CID 114419886
1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]triazol-4-yl]propan-1-amine
CID 106227837
2-[1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]triazol-4-yl]ethanamine
CID 116642247
4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)pentan-2-one
CID 116555845
4-bromo-5-[2-(chloromethyl)butyl]-1,3-diethylpyrazole
CID 66033443
4-[[4-(1-aminoethyl)triazol-1-yl]methyl]phenol
CID 114419757
1-[1-[(4-chlorophenyl)methyl]triazol-4-yl]ethanamine
CID 114419662
1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethanamine
CID 114419617
1-[1-[(4-methyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]ethanamine
CID 114419873
1-[1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]ethanamine
CID 114419645

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]triazol-4-yl]ethanamine?
The IUPAC name of 1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]triazol-4-yl]ethanamine (CID 114419561) is 1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]triazol-4-yl]ethanamine.
What is the SMILES notation for 1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]triazol-4-yl]ethanamine?
The canonical SMILES for 1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]triazol-4-yl]ethanamine is CCc1nn(CC)c(Cn2cc(C(C)N)nn2)c1Br.
What is the InChIKey of 1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]triazol-4-yl]ethanamine?
The InChIKey is JFANLXSTCIIVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN6/c1-4-9-12(13)11(19(5-2)16-9)7-18-6-10(8(3)14)15-17-18/h6,8H,4-5,7,14H2,1-3H3.
What are the key properties of 1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]triazol-4-yl]ethanamine?
1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]triazol-4-yl]ethanamine has a molecular weight of 327.23 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]triazol-4-yl]ethanamine is sourced from PubChem (CID 114419561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).