4-bromo-6-methyl-2-pyridin-3-ylbenzotriazol-5-amine

C12H10BrN5 — CID 50879180

IUPAC4-bromo-6-methyl-2-pyridin-3-ylbenzotriazol-5-amine
SMILESCc1cc2nn(-c3cccnc3)nc2c(Br)c1N
InChIInChI=1S/C12H10BrN5/c1-7-5-9-12(10(13)11(7)14)17-18(16-9)8-3-2-4-15-6-8/h2-6H,14H2,1H3
InChIKeyHQFHSDXRUIIUBH-UHFFFAOYSA-N
MW304.15 g/mol
LogP2.47
Rot. Bonds1

About 4-bromo-6-methyl-2-pyridin-3-ylbenzotriazol-5-amine

4-bromo-6-methyl-2-pyridin-3-ylbenzotriazol-5-amine (PubChem CID 50879180) has the molecular formula C12H10BrN5 and a molecular weight of 304.15 g/mol. Its IUPAC name is 4-bromo-6-methyl-2-pyridin-3-ylbenzotriazol-5-amine.

Molecular Properties

Compound Name4-bromo-6-methyl-2-pyridin-3-ylbenzotriazol-5-amine
PubChem CID50879180
Molecular FormulaC12H10BrN5
Molecular Weight304.15 g/mol
Exact Mass303.01
IUPAC Name4-bromo-6-methyl-2-pyridin-3-ylbenzotriazol-5-amine
SMILESCc1cc2nn(-c3cccnc3)nc2c(Br)c1N
InChIInChI=1S/C12H10BrN5/c1-7-5-9-12(10(13)11(7)14)17-18(16-9)8-3-2-4-15-6-8/h2-6H,14H2,1H3
InChIKeyHQFHSDXRUIIUBH-UHFFFAOYSA-N
XLogP2.47
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.15
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-methyl-2-pyridin-3-ylbenzotriazol-5-amine?
The IUPAC name of 4-bromo-6-methyl-2-pyridin-3-ylbenzotriazol-5-amine (CID 50879180) is 4-bromo-6-methyl-2-pyridin-3-ylbenzotriazol-5-amine.
What is the SMILES notation for 4-bromo-6-methyl-2-pyridin-3-ylbenzotriazol-5-amine?
The canonical SMILES for 4-bromo-6-methyl-2-pyridin-3-ylbenzotriazol-5-amine is Cc1cc2nn(-c3cccnc3)nc2c(Br)c1N.
What is the InChIKey of 4-bromo-6-methyl-2-pyridin-3-ylbenzotriazol-5-amine?
The InChIKey is HQFHSDXRUIIUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN5/c1-7-5-9-12(10(13)11(7)14)17-18(16-9)8-3-2-4-15-6-8/h2-6H,14H2,1H3.
What are the key properties of 4-bromo-6-methyl-2-pyridin-3-ylbenzotriazol-5-amine?
4-bromo-6-methyl-2-pyridin-3-ylbenzotriazol-5-amine has a molecular weight of 304.15 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-methyl-2-pyridin-3-ylbenzotriazol-5-amine is sourced from PubChem (CID 50879180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).