4-bromo-2-(4-methoxyphenyl)-6-methylbenzotriazol-5-amine

C14H13BrN4O — CID 2236497

IUPAC4-bromo-2-(4-methoxyphenyl)-6-methylbenzotriazol-5-amine
SMILESCOc1ccc(-n2nc3cc(C)c(N)c(Br)c3n2)cc1
InChIInChI=1S/C14H13BrN4O/c1-8-7-11-14(12(15)13(8)16)18-19(17-11)9-3-5-10(20-2)6-4-9/h3-7H,16H2,1-2H3
InChIKeyKDTXZMQLDJGXRG-UHFFFAOYSA-N
MW333.19 g/mol
LogP3.08
Rot. Bonds2

About 4-bromo-2-(4-methoxyphenyl)-6-methylbenzotriazol-5-amine

4-bromo-2-(4-methoxyphenyl)-6-methylbenzotriazol-5-amine (PubChem CID 2236497) has the molecular formula C14H13BrN4O and a molecular weight of 333.19 g/mol. Its IUPAC name is 4-bromo-2-(4-methoxyphenyl)-6-methylbenzotriazol-5-amine.

Molecular Properties

Compound Name4-bromo-2-(4-methoxyphenyl)-6-methylbenzotriazol-5-amine
PubChem CID2236497
Molecular FormulaC14H13BrN4O
Molecular Weight333.19 g/mol
Exact Mass332.03
IUPAC Name4-bromo-2-(4-methoxyphenyl)-6-methylbenzotriazol-5-amine
SMILESCOc1ccc(-n2nc3cc(C)c(N)c(Br)c3n2)cc1
InChIInChI=1S/C14H13BrN4O/c1-8-7-11-14(12(15)13(8)16)18-19(17-11)9-3-5-10(20-2)6-4-9/h3-7H,16H2,1-2H3
InChIKeyKDTXZMQLDJGXRG-UHFFFAOYSA-N
XLogP3.08
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 53.08
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-2-(4-methoxyphenyl)-6-methylbenzotriazol-5-amine?
The IUPAC name of 4-bromo-2-(4-methoxyphenyl)-6-methylbenzotriazol-5-amine (CID 2236497) is 4-bromo-2-(4-methoxyphenyl)-6-methylbenzotriazol-5-amine.
What is the SMILES notation for 4-bromo-2-(4-methoxyphenyl)-6-methylbenzotriazol-5-amine?
The canonical SMILES for 4-bromo-2-(4-methoxyphenyl)-6-methylbenzotriazol-5-amine is COc1ccc(-n2nc3cc(C)c(N)c(Br)c3n2)cc1.
What is the InChIKey of 4-bromo-2-(4-methoxyphenyl)-6-methylbenzotriazol-5-amine?
The InChIKey is KDTXZMQLDJGXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O/c1-8-7-11-14(12(15)13(8)16)18-19(17-11)9-3-5-10(20-2)6-4-9/h3-7H,16H2,1-2H3.
What are the key properties of 4-bromo-2-(4-methoxyphenyl)-6-methylbenzotriazol-5-amine?
4-bromo-2-(4-methoxyphenyl)-6-methylbenzotriazol-5-amine has a molecular weight of 333.19 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-methoxyphenyl)-6-methylbenzotriazol-5-amine is sourced from PubChem (CID 2236497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).