3-bromo-2-(triazol-1-ylmethyl)aniline

C9H9BrN4 — CID 164650607

IUPAC3-bromo-2-(triazol-1-ylmethyl)aniline
SMILESNc1cccc(Br)c1Cn1ccnn1
InChIInChI=1S/C9H9BrN4/c10-8-2-1-3-9(11)7(8)6-14-5-4-12-13-14/h1-5H,6,11H2
InChIKeyGTHBDIGOFWDVSA-UHFFFAOYSA-N
MW253.10 g/mol
LogP1.67
Rot. Bonds2

About 3-bromo-2-(triazol-1-ylmethyl)aniline

3-bromo-2-(triazol-1-ylmethyl)aniline (PubChem CID 164650607) has the molecular formula C9H9BrN4 and a molecular weight of 253.10 g/mol. Its IUPAC name is 3-bromo-2-(triazol-1-ylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-2-(triazol-1-ylmethyl)aniline
PubChem CID164650607
Molecular FormulaC9H9BrN4
Molecular Weight253.10 g/mol
Exact Mass252.00
IUPAC Name3-bromo-2-(triazol-1-ylmethyl)aniline
SMILESNc1cccc(Br)c1Cn1ccnn1
InChIInChI=1S/C9H9BrN4/c10-8-2-1-3-9(11)7(8)6-14-5-4-12-13-14/h1-5H,6,11H2
InChIKeyGTHBDIGOFWDVSA-UHFFFAOYSA-N
XLogP1.67
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.10
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[1-[(2-Bromophenyl)methyl]triazol-4-yl]aniline
CID 172442745
1-(4-Bromobenzyl)-1H-1,2,3-triazole
CID 44632225
4,5-Difluoro-2-[(1H-1,2,3-triazol-1-yl)methyl]aniline
CID 69453211
1-[3-Bromo-4-(trifluoromethyl)phenyl]triazole
CID 146438006
Benzenamine, 4-(1H-1,2,3-triazol-1-ylmethyl)-
CID 355576
[1-[(2-Bromo-4-fluorophenyl)methyl]triazol-4-yl]methanamine
CID 62054122
[1-[(2-Bromo-5-fluorophenyl)methyl]triazol-4-yl]methanamine
CID 62056071
4-bromo-N-[(1-methyltriazol-4-yl)methyl]-2-(trifluoromethyl)aniline
CID 62755441
1-(2-bromo-5-fluorophenyl)-N-[(1-methyltriazol-4-yl)methyl]methanamine
CID 62755632
4-bromo-N-[(1-methyltriazol-4-yl)methyl]-3-(trifluoromethyl)aniline
CID 62756854
2-[1-[(4-Bromo-2-fluorophenyl)methyl]triazol-4-yl]propan-2-amine
CID 63996926
2-[1-[(2-Bromo-4-fluorophenyl)methyl]triazol-4-yl]propan-2-amine
CID 63998148

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(triazol-1-ylmethyl)aniline?
The IUPAC name of 3-bromo-2-(triazol-1-ylmethyl)aniline (CID 164650607) is 3-bromo-2-(triazol-1-ylmethyl)aniline.
What is the SMILES notation for 3-bromo-2-(triazol-1-ylmethyl)aniline?
The canonical SMILES for 3-bromo-2-(triazol-1-ylmethyl)aniline is Nc1cccc(Br)c1Cn1ccnn1.
What is the InChIKey of 3-bromo-2-(triazol-1-ylmethyl)aniline?
The InChIKey is GTHBDIGOFWDVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4/c10-8-2-1-3-9(11)7(8)6-14-5-4-12-13-14/h1-5H,6,11H2.
What are the key properties of 3-bromo-2-(triazol-1-ylmethyl)aniline?
3-bromo-2-(triazol-1-ylmethyl)aniline has a molecular weight of 253.10 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(triazol-1-ylmethyl)aniline is sourced from PubChem (CID 164650607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).