4-bromo-2,6-dichloro-N-[(3-methyltriazol-4-yl)methyl]aniline

C10H9BrCl2N4 — CID 113483002

IUPAC4-bromo-2,6-dichloro-N-[(3-methyltriazol-4-yl)methyl]aniline
SMILESCn1nncc1CNc1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C10H9BrCl2N4/c1-17-7(5-15-16-17)4-14-10-8(12)2-6(11)3-9(10)13/h2-3,5,14H,4H2,1H3
InChIKeyUMFKGADGOFFNHH-UHFFFAOYSA-N
MW336.02 g/mol
LogP3.50
Rot. Bonds3

About 4-bromo-2,6-dichloro-N-[(3-methyltriazol-4-yl)methyl]aniline

4-bromo-2,6-dichloro-N-[(3-methyltriazol-4-yl)methyl]aniline (PubChem CID 113483002) has the molecular formula C10H9BrCl2N4 and a molecular weight of 336.02 g/mol. Its IUPAC name is 4-bromo-2,6-dichloro-N-[(3-methyltriazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2,6-dichloro-N-[(3-methyltriazol-4-yl)methyl]aniline
PubChem CID113483002
Molecular FormulaC10H9BrCl2N4
Molecular Weight336.02 g/mol
Exact Mass333.94
IUPAC Name4-bromo-2,6-dichloro-N-[(3-methyltriazol-4-yl)methyl]aniline
SMILESCn1nncc1CNc1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C10H9BrCl2N4/c1-17-7(5-15-16-17)4-14-10-8(12)2-6(11)3-9(10)13/h2-3,5,14H,4H2,1H3
InChIKeyUMFKGADGOFFNHH-UHFFFAOYSA-N
XLogP3.50
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.02
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-bromo-2,6-dichloro-N-[(3-methyltriazol-4-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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dichloro-N-[(3-methyltriazol-4-yl)methyl]aniline?
The IUPAC name of 4-bromo-2,6-dichloro-N-[(3-methyltriazol-4-yl)methyl]aniline (CID 113483002) is 4-bromo-2,6-dichloro-N-[(3-methyltriazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-2,6-dichloro-N-[(3-methyltriazol-4-yl)methyl]aniline?
The canonical SMILES for 4-bromo-2,6-dichloro-N-[(3-methyltriazol-4-yl)methyl]aniline is Cn1nncc1CNc1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2,6-dichloro-N-[(3-methyltriazol-4-yl)methyl]aniline?
The InChIKey is UMFKGADGOFFNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrCl2N4/c1-17-7(5-15-16-17)4-14-10-8(12)2-6(11)3-9(10)13/h2-3,5,14H,4H2,1H3.
What are the key properties of 4-bromo-2,6-dichloro-N-[(3-methyltriazol-4-yl)methyl]aniline?
4-bromo-2,6-dichloro-N-[(3-methyltriazol-4-yl)methyl]aniline has a molecular weight of 336.02 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dichloro-N-[(3-methyltriazol-4-yl)methyl]aniline is sourced from PubChem (CID 113483002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).