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

C10H10BrClN4 — CID 99829854

IUPAC2-bromo-3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCn1ncnc1CNc1cccc(Cl)c1Br
InChIInChI=1S/C10H10BrClN4/c1-16-9(14-6-15-16)5-13-8-4-2-3-7(12)10(8)11/h2-4,6,13H,5H2,1H3
InChIKeyJOWYPTUZTKKWLB-UHFFFAOYSA-N
MW301.58 g/mol
LogP2.84
Rot. Bonds3

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

2-bromo-3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline (PubChem CID 99829854) has the molecular formula C10H10BrClN4 and a molecular weight of 301.58 g/mol. Its IUPAC name is 2-bromo-3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
PubChem CID99829854
Molecular FormulaC10H10BrClN4
Molecular Weight301.58 g/mol
Exact Mass299.98
IUPAC Name2-bromo-3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCn1ncnc1CNc1cccc(Cl)c1Br
InChIInChI=1S/C10H10BrClN4/c1-16-9(14-6-15-16)5-13-8-4-2-3-7(12)10(8)11/h2-4,6,13H,5H2,1H3
InChIKeyJOWYPTUZTKKWLB-UHFFFAOYSA-N
XLogP2.84
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.58
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-3-chloro-N-[(1-ethylimidazol-2-yl)methyl]aniline
CID 103478138
2,5-dichloro-4-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 115755785
3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 62695858
2-bromo-6-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 91660875
2-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-chloroaniline
CID 103478941
5-[(2-bromo-3-chloroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 103479174
2-bromo-3-chloro-N-[(6-methyl-3-pyridinyl)methyl]aniline
CID 103478067
3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 75512729
2-bromo-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-chloroaniline
CID 103478063
N-benzyl-2-bromo-3-chloroaniline
CID 103477865
2-bromo-3-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]aniline
CID 103478606
3,5-dichloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 103579745

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The IUPAC name of 2-bromo-3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline (CID 99829854) is 2-bromo-3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The canonical SMILES for 2-bromo-3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline is Cn1ncnc1CNc1cccc(Cl)c1Br.
What is the InChIKey of 2-bromo-3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The InChIKey is JOWYPTUZTKKWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClN4/c1-16-9(14-6-15-16)5-13-8-4-2-3-7(12)10(8)11/h2-4,6,13H,5H2,1H3.
What are the key properties of 2-bromo-3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
2-bromo-3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline has a molecular weight of 301.58 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline is sourced from PubChem (CID 99829854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).