1-[(4-bromophenyl)methyl]-4-decyltriazole

C19H28BrN3 — CID 139593832

IUPAC1-[(4-bromophenyl)methyl]-4-decyltriazole
SMILESCCCCCCCCCCc1cn(Cc2ccc(Br)cc2)nn1
InChIInChI=1S/C19H28BrN3/c1-2-3-4-5-6-7-8-9-10-19-16-23(22-21-19)15-17-11-13-18(20)14-12-17/h11-14,16H,2-10,15H2,1H3
InChIKeyAFWAACWYGXHGKU-UHFFFAOYSA-N
MW378.36 g/mol
LogP5.77
Rot. Bonds11

About 1-[(4-bromophenyl)methyl]-4-decyltriazole

1-[(4-bromophenyl)methyl]-4-decyltriazole (PubChem CID 139593832) has the molecular formula C19H28BrN3 and a molecular weight of 378.36 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-decyltriazole.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-decyltriazole
PubChem CID139593832
Molecular FormulaC19H28BrN3
Molecular Weight378.36 g/mol
Exact Mass377.15
IUPAC Name1-[(4-bromophenyl)methyl]-4-decyltriazole
SMILESCCCCCCCCCCc1cn(Cc2ccc(Br)cc2)nn1
InChIInChI=1S/C19H28BrN3/c1-2-3-4-5-6-7-8-9-10-19-16-23(22-21-19)15-17-11-13-18(20)14-12-17/h11-14,16H,2-10,15H2,1H3
InChIKeyAFWAACWYGXHGKU-UHFFFAOYSA-N
XLogP5.77
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.36
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(4-bromophenyl)methyl]-4-decyltriazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-4-decyltriazole?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-decyltriazole (CID 139593832) is 1-[(4-bromophenyl)methyl]-4-decyltriazole.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-decyltriazole?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-decyltriazole is CCCCCCCCCCc1cn(Cc2ccc(Br)cc2)nn1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-decyltriazole?
The InChIKey is AFWAACWYGXHGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrN3/c1-2-3-4-5-6-7-8-9-10-19-16-23(22-21-19)15-17-11-13-18(20)14-12-17/h11-14,16H,2-10,15H2,1H3.
What are the key properties of 1-[(4-bromophenyl)methyl]-4-decyltriazole?
1-[(4-bromophenyl)methyl]-4-decyltriazole has a molecular weight of 378.36 g/mol, XLogP of 5.77, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-4-decyltriazole is sourced from PubChem (CID 139593832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).