4-bromo-2-(4-butylphenyl)-6-chlorobenzotriazol-5-amine

C16H16BrClN4 — CID 17274063

IUPAC4-bromo-2-(4-butylphenyl)-6-chlorobenzotriazol-5-amine
SMILESCCCCc1ccc(-n2nc3cc(Cl)c(N)c(Br)c3n2)cc1
InChIInChI=1S/C16H16BrClN4/c1-2-3-4-10-5-7-11(8-6-10)22-20-13-9-12(18)15(19)14(17)16(13)21-22/h5-9H,2-4,19H2,1H3
InChIKeyMDHXXWHLCWQDHM-UHFFFAOYSA-N
MW379.69 g/mol
LogP4.76
Rot. Bonds4

About 4-bromo-2-(4-butylphenyl)-6-chlorobenzotriazol-5-amine

4-bromo-2-(4-butylphenyl)-6-chlorobenzotriazol-5-amine (PubChem CID 17274063) has the molecular formula C16H16BrClN4 and a molecular weight of 379.69 g/mol. Its IUPAC name is 4-bromo-2-(4-butylphenyl)-6-chlorobenzotriazol-5-amine.

Molecular Properties

Compound Name4-bromo-2-(4-butylphenyl)-6-chlorobenzotriazol-5-amine
PubChem CID17274063
Molecular FormulaC16H16BrClN4
Molecular Weight379.69 g/mol
Exact Mass378.02
IUPAC Name4-bromo-2-(4-butylphenyl)-6-chlorobenzotriazol-5-amine
SMILESCCCCc1ccc(-n2nc3cc(Cl)c(N)c(Br)c3n2)cc1
InChIInChI=1S/C16H16BrClN4/c1-2-3-4-10-5-7-11(8-6-10)22-20-13-9-12(18)15(19)14(17)16(13)21-22/h5-9H,2-4,19H2,1H3
InChIKeyMDHXXWHLCWQDHM-UHFFFAOYSA-N
XLogP4.76
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.69
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-butylphenyl)-6-chlorobenzotriazol-5-amine?
The IUPAC name of 4-bromo-2-(4-butylphenyl)-6-chlorobenzotriazol-5-amine (CID 17274063) is 4-bromo-2-(4-butylphenyl)-6-chlorobenzotriazol-5-amine.
What is the SMILES notation for 4-bromo-2-(4-butylphenyl)-6-chlorobenzotriazol-5-amine?
The canonical SMILES for 4-bromo-2-(4-butylphenyl)-6-chlorobenzotriazol-5-amine is CCCCc1ccc(-n2nc3cc(Cl)c(N)c(Br)c3n2)cc1.
What is the InChIKey of 4-bromo-2-(4-butylphenyl)-6-chlorobenzotriazol-5-amine?
The InChIKey is MDHXXWHLCWQDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClN4/c1-2-3-4-10-5-7-11(8-6-10)22-20-13-9-12(18)15(19)14(17)16(13)21-22/h5-9H,2-4,19H2,1H3.
What are the key properties of 4-bromo-2-(4-butylphenyl)-6-chlorobenzotriazol-5-amine?
4-bromo-2-(4-butylphenyl)-6-chlorobenzotriazol-5-amine has a molecular weight of 379.69 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-butylphenyl)-6-chlorobenzotriazol-5-amine is sourced from PubChem (CID 17274063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).