3-bromo-4-(1,2,4-triazol-1-ylmethyl)aniline

C9H9BrN4 — CID 60791193

IUPAC3-bromo-4-(1,2,4-triazol-1-ylmethyl)aniline
SMILESNc1ccc(Cn2cncn2)c(Br)c1
InChIInChI=1S/C9H9BrN4/c10-9-3-8(11)2-1-7(9)4-14-6-12-5-13-14/h1-3,5-6H,4,11H2
InChIKeyJIHKHAYGEVSLAO-UHFFFAOYSA-N
MW253.10 g/mol
LogP1.67
Rot. Bonds2

About 3-bromo-4-(1,2,4-triazol-1-ylmethyl)aniline

3-bromo-4-(1,2,4-triazol-1-ylmethyl)aniline (PubChem CID 60791193) has the molecular formula C9H9BrN4 and a molecular weight of 253.10 g/mol. Its IUPAC name is 3-bromo-4-(1,2,4-triazol-1-ylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(1,2,4-triazol-1-ylmethyl)aniline
PubChem CID60791193
Molecular FormulaC9H9BrN4
Molecular Weight253.10 g/mol
Exact Mass252.00
IUPAC Name3-bromo-4-(1,2,4-triazol-1-ylmethyl)aniline
SMILESNc1ccc(Cn2cncn2)c(Br)c1
InChIInChI=1S/C9H9BrN4/c10-9-3-8(11)2-1-7(9)4-14-6-12-5-13-14/h1-3,5-6H,4,11H2
InChIKeyJIHKHAYGEVSLAO-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

4-(1,2,4-triazol-1-ylmethyl)aniline
CID 821219
3-bromo-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline
CID 61226128
3-bromo-4-[(4-propoxypyrazol-1-yl)methyl]aniline
CID 114273765
3-bromo-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline
CID 62130009
3-bromo-4-(diethylaminomethyl)aniline
CID 60795845
3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)aniline
CID 64577277
4-(aminomethyl)-3-bromoaniline;hydrochloride
CID 122199413
2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline
CID 107351729
[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methanamine
CID 107275092
CID 89392934
CID 89392934
5-fluoro-2-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 63292739
N-ethyl-3-methyl-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 3490704

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(1,2,4-triazol-1-ylmethyl)aniline?
The IUPAC name of 3-bromo-4-(1,2,4-triazol-1-ylmethyl)aniline (CID 60791193) is 3-bromo-4-(1,2,4-triazol-1-ylmethyl)aniline.
What is the SMILES notation for 3-bromo-4-(1,2,4-triazol-1-ylmethyl)aniline?
The canonical SMILES for 3-bromo-4-(1,2,4-triazol-1-ylmethyl)aniline is Nc1ccc(Cn2cncn2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(1,2,4-triazol-1-ylmethyl)aniline?
The InChIKey is JIHKHAYGEVSLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4/c10-9-3-8(11)2-1-7(9)4-14-6-12-5-13-14/h1-3,5-6H,4,11H2.
What are the key properties of 3-bromo-4-(1,2,4-triazol-1-ylmethyl)aniline?
3-bromo-4-(1,2,4-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-4-(1,2,4-triazol-1-ylmethyl)aniline is sourced from PubChem (CID 60791193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).