2-[3-[(4-bromophenyl)methyl]triazol-4-yl]ethanamine

C11H13BrN4 — CID 82203608

IUPAC2-[3-[(4-bromophenyl)methyl]triazol-4-yl]ethanamine
SMILESNCCc1cnnn1Cc1ccc(Br)cc1
InChIInChI=1S/C11H13BrN4/c12-10-3-1-9(2-4-10)8-16-11(5-6-13)7-14-15-16/h1-4,7H,5-6,8,13H2
InChIKeyWBPKSUQXLDBZHO-UHFFFAOYSA-N
MW281.16 g/mol
LogP1.59
Rot. Bonds4

About 2-[3-[(4-bromophenyl)methyl]triazol-4-yl]ethanamine

2-[3-[(4-bromophenyl)methyl]triazol-4-yl]ethanamine (PubChem CID 82203608) has the molecular formula C11H13BrN4 and a molecular weight of 281.16 g/mol. Its IUPAC name is 2-[3-[(4-bromophenyl)methyl]triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[3-[(4-bromophenyl)methyl]triazol-4-yl]ethanamine
PubChem CID82203608
Molecular FormulaC11H13BrN4
Molecular Weight281.16 g/mol
Exact Mass280.03
IUPAC Name2-[3-[(4-bromophenyl)methyl]triazol-4-yl]ethanamine
SMILESNCCc1cnnn1Cc1ccc(Br)cc1
InChIInChI=1S/C11H13BrN4/c12-10-3-1-9(2-4-10)8-16-11(5-6-13)7-14-15-16/h1-4,7H,5-6,8,13H2
InChIKeyWBPKSUQXLDBZHO-UHFFFAOYSA-N
XLogP1.59
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-benzyltriazol-4-yl)ethanamine;hydrochloride
CID 90489043
3-(3-benzyltriazol-4-yl)propan-1-amine
CID 84681932
3-(3-benzyltriazol-4-yl)propan-1-ol
CID 178053444
2-[3-[2-(4-chlorophenoxy)ethyl]triazol-4-yl]ethanamine
CID 82209257
3-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-4-yl]propan-1-amine
CID 63276856
3-(3-benzyltriazol-4-yl)propanoic acid
CID 83644743
[3-[(3-chlorophenyl)methyl]triazol-4-yl]methanamine
CID 82203684
2-(1-benzyl-5-bromopyrazol-4-yl)ethanamine
CID 115051589
2-[3-(3,3-difluorobutyl)triazol-4-yl]ethanamine
CID 84672158
3-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]propan-1-amine
CID 55172803
[4-[[5-(3,4-difluorophenyl)triazol-1-yl]methyl]phenyl]methanamine
CID 82222603
4-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]aniline
CID 61353401

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-bromophenyl)methyl]triazol-4-yl]ethanamine?
The IUPAC name of 2-[3-[(4-bromophenyl)methyl]triazol-4-yl]ethanamine (CID 82203608) is 2-[3-[(4-bromophenyl)methyl]triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[3-[(4-bromophenyl)methyl]triazol-4-yl]ethanamine?
The canonical SMILES for 2-[3-[(4-bromophenyl)methyl]triazol-4-yl]ethanamine is NCCc1cnnn1Cc1ccc(Br)cc1.
What is the InChIKey of 2-[3-[(4-bromophenyl)methyl]triazol-4-yl]ethanamine?
The InChIKey is WBPKSUQXLDBZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4/c12-10-3-1-9(2-4-10)8-16-11(5-6-13)7-14-15-16/h1-4,7H,5-6,8,13H2.
What are the key properties of 2-[3-[(4-bromophenyl)methyl]triazol-4-yl]ethanamine?
2-[3-[(4-bromophenyl)methyl]triazol-4-yl]ethanamine has a molecular weight of 281.16 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-bromophenyl)methyl]triazol-4-yl]ethanamine is sourced from PubChem (CID 82203608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).