1-(2-bromophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine

C11H13BrN4 — CID 60978097

IUPAC1-(2-bromophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
SMILESCC(NCc1ncn[nH]1)c1ccccc1Br
InChIInChI=1S/C11H13BrN4/c1-8(9-4-2-3-5-10(9)12)13-6-11-14-7-15-16-11/h2-5,7-8,13H,6H2,1H3,(H,14,15,16)
InChIKeyRQZOOQSWHANJII-UHFFFAOYSA-N
MW281.16 g/mol
LogP2.42
Rot. Bonds4

About 1-(2-bromophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine

1-(2-bromophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine (PubChem CID 60978097) has the molecular formula C11H13BrN4 and a molecular weight of 281.16 g/mol. Its IUPAC name is 1-(2-bromophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(2-bromophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
PubChem CID60978097
Molecular FormulaC11H13BrN4
Molecular Weight281.16 g/mol
Exact Mass280.03
IUPAC Name1-(2-bromophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
SMILESCC(NCc1ncn[nH]1)c1ccccc1Br
InChIInChI=1S/C11H13BrN4/c1-8(9-4-2-3-5-10(9)12)13-6-11-14-7-15-16-11/h2-5,7-8,13H,6H2,1H3,(H,14,15,16)
InChIKeyRQZOOQSWHANJII-UHFFFAOYSA-N
XLogP2.42
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(2-bromophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-pyridin-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 60978592
N-[(2-bromophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103886572
(1R)-1-(2-bromophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 81383005
2-[1-(1H-1,2,4-triazol-5-ylmethylamino)propyl]phenol
CID 54885252
1-(1-benzofuran-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 54884827
1-(1,3-dimethylpyrazol-4-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 65196877
(1R)-1-(2-bromophenyl)-N-(1H-pyrrol-2-ylmethyl)ethanamine
CID 81378080
1-(2-bromophenyl)-N-(1H-pyrrol-2-ylmethyl)ethanamine
CID 60663586
1-(3-methyl-1-benzofuran-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 54885120
N-[1-(2-chlorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64547504
(1S)-1-(2-bromophenyl)-N-[(3-chloro-1H-indol-2-yl)methyl]ethanamine
CID 81378563
N-[(1R)-1-(2-bromophenyl)ethyl]hexan-1-amine
CID 29285129

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The IUPAC name of 1-(2-bromophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine (CID 60978097) is 1-(2-bromophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine.
What is the SMILES notation for 1-(2-bromophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The canonical SMILES for 1-(2-bromophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine is CC(NCc1ncn[nH]1)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The InChIKey is RQZOOQSWHANJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4/c1-8(9-4-2-3-5-10(9)12)13-6-11-14-7-15-16-11/h2-5,7-8,13H,6H2,1H3,(H,14,15,16).
What are the key properties of 1-(2-bromophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
1-(2-bromophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine has a molecular weight of 281.16 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine is sourced from PubChem (CID 60978097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).