2-bromo-4-chloro-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]aniline

C11H12BrClN4 — CID 81270258

IUPAC2-bromo-4-chloro-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCCn1ncnc1CNc1ccc(Cl)cc1Br
InChIInChI=1S/C11H12BrClN4/c1-2-17-11(15-7-16-17)6-14-10-4-3-8(13)5-9(10)12/h3-5,7,14H,2,6H2,1H3
InChIKeyCXINNNAGZILDDY-UHFFFAOYSA-N
MW315.60 g/mol
LogP3.33
Rot. Bonds4

About 2-bromo-4-chloro-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]aniline

2-bromo-4-chloro-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]aniline (PubChem CID 81270258) has the molecular formula C11H12BrClN4 and a molecular weight of 315.60 g/mol. Its IUPAC name is 2-bromo-4-chloro-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-4-chloro-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]aniline
PubChem CID81270258
Molecular FormulaC11H12BrClN4
Molecular Weight315.60 g/mol
Exact Mass313.99
IUPAC Name2-bromo-4-chloro-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCCn1ncnc1CNc1ccc(Cl)cc1Br
InChIInChI=1S/C11H12BrClN4/c1-2-17-11(15-7-16-17)6-14-10-4-3-8(13)5-9(10)12/h3-5,7,14H,2,6H2,1H3
InChIKeyCXINNNAGZILDDY-UHFFFAOYSA-N
XLogP3.33
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.60
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-bromo-4-chloro-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]aniline 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

2-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-methylaniline
CID 82757811
1-(2-bromo-4-chlorophenyl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 107993991
4-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethoxy)aniline
CID 103193084
3-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]quinolin-8-amine
CID 116784094
1-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 106759552
2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 115911129
N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-5-methylaniline
CID 79054436
3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 75512729
2-bromo-4-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline
CID 81263663
3-[(2-bromo-4-chloroanilino)methyl]pentan-3-ol
CID 114493426
1-(2,4-dichlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine
CID 105002097
5-[(2-bromo-4-chloroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine
CID 81263479

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]aniline?
The IUPAC name of 2-bromo-4-chloro-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]aniline (CID 81270258) is 2-bromo-4-chloro-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-4-chloro-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]aniline?
The canonical SMILES for 2-bromo-4-chloro-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]aniline is CCn1ncnc1CNc1ccc(Cl)cc1Br.
What is the InChIKey of 2-bromo-4-chloro-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]aniline?
The InChIKey is CXINNNAGZILDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN4/c1-2-17-11(15-7-16-17)6-14-10-4-3-8(13)5-9(10)12/h3-5,7,14H,2,6H2,1H3.
What are the key properties of 2-bromo-4-chloro-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]aniline?
2-bromo-4-chloro-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]aniline has a molecular weight of 315.60 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]aniline is sourced from PubChem (CID 81270258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).