4-bromo-2-[3-(3-phenylmethoxybutoxy)propyl]triazole

C16H22BrN3O2 — CID 174203505

IUPAC4-bromo-2-[3-(3-phenylmethoxybutoxy)propyl]triazole
SMILESCC(CCOCCCn1ncc(Br)n1)OCc1ccccc1
InChIInChI=1S/C16H22BrN3O2/c1-14(22-13-15-6-3-2-4-7-15)8-11-21-10-5-9-20-18-12-16(17)19-20/h2-4,6-7,12,14H,5,8-11,13H2,1H3
InChIKeyCGOBXYHHNOHLPM-UHFFFAOYSA-N
MW368.28 g/mol
LogP3.44
Rot. Bonds10

About 4-bromo-2-[3-(3-phenylmethoxybutoxy)propyl]triazole

4-bromo-2-[3-(3-phenylmethoxybutoxy)propyl]triazole (PubChem CID 174203505) has the molecular formula C16H22BrN3O2 and a molecular weight of 368.28 g/mol. Its IUPAC name is 4-bromo-2-[3-(3-phenylmethoxybutoxy)propyl]triazole.

Molecular Properties

Compound Name4-bromo-2-[3-(3-phenylmethoxybutoxy)propyl]triazole
PubChem CID174203505
Molecular FormulaC16H22BrN3O2
Molecular Weight368.28 g/mol
Exact Mass367.09
IUPAC Name4-bromo-2-[3-(3-phenylmethoxybutoxy)propyl]triazole
SMILESCC(CCOCCCn1ncc(Br)n1)OCc1ccccc1
InChIInChI=1S/C16H22BrN3O2/c1-14(22-13-15-6-3-2-4-7-15)8-11-21-10-5-9-20-18-12-16(17)19-20/h2-4,6-7,12,14H,5,8-11,13H2,1H3
InChIKeyCGOBXYHHNOHLPM-UHFFFAOYSA-N
XLogP3.44
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-bromo-2-[3-(3-phenylmethoxybutoxy)propyl]triazole with MolForge

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

Launch Full Analysis

Related Compounds

4-bromo-1-[2-methyl-3-(3-phenylmethoxybutoxy)propyl]pyrazole
CID 174205431
1-butoxypropan-2-yloxymethylbenzene
CID 12963722
(2R,5R)-5-phenylmethoxyhexan-2-ol
CID 13411955
4-bromo-1-[4-[3-[(4-methoxyphenyl)methoxy]butoxy]butan-2-yl]pyrazole
CID 174204872
2-[2-[(3S)-3-phenylmethoxybutoxy]ethoxy]oxane
CID 165127390
4-methyl-6-[4-(3-phenylmethoxypropoxy)butan-2-yloxy]pyridin-3-amine
CID 174210532
3-bromo-5-[2-[2-[(2R)-2-phenylmethoxypropoxy]ethoxy]ethyl]pyridine
CID 165127705
2-(6-bromohexan-2-yloxy)ethoxymethylbenzene
CID 91560056
tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[1-[3-(3-phenylmethoxybutoxy)propyl]imidazol-4-yl]indazol-5-yl]oxysilane
CID 174210720
4-[5-(4-phenylmethoxypentyl)pyrimidin-2-yl]phenol
CID 139657317
butan-2-yloxymethylbenzene;ethane
CID 161043537
4-(3-phenylmethoxypropoxy)pentane-1-sulfonic acid
CID 174203688

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-(3-phenylmethoxybutoxy)propyl]triazole?
The IUPAC name of 4-bromo-2-[3-(3-phenylmethoxybutoxy)propyl]triazole (CID 174203505) is 4-bromo-2-[3-(3-phenylmethoxybutoxy)propyl]triazole.
What is the SMILES notation for 4-bromo-2-[3-(3-phenylmethoxybutoxy)propyl]triazole?
The canonical SMILES for 4-bromo-2-[3-(3-phenylmethoxybutoxy)propyl]triazole is CC(CCOCCCn1ncc(Br)n1)OCc1ccccc1.
What is the InChIKey of 4-bromo-2-[3-(3-phenylmethoxybutoxy)propyl]triazole?
The InChIKey is CGOBXYHHNOHLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O2/c1-14(22-13-15-6-3-2-4-7-15)8-11-21-10-5-9-20-18-12-16(17)19-20/h2-4,6-7,12,14H,5,8-11,13H2,1H3.
What are the key properties of 4-bromo-2-[3-(3-phenylmethoxybutoxy)propyl]triazole?
4-bromo-2-[3-(3-phenylmethoxybutoxy)propyl]triazole has a molecular weight of 368.28 g/mol, XLogP of 3.44, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-(3-phenylmethoxybutoxy)propyl]triazole is sourced from PubChem (CID 174203505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).