3-(bromomethyl)-4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazole

C13H16BrN3O — CID 112605985

IUPAC3-(bromomethyl)-4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazole
SMILESCC(C)OCc1nnc(CBr)n1-c1ccccc1
InChIInChI=1S/C13H16BrN3O/c1-10(2)18-9-13-16-15-12(8-14)17(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyJPVUNIVIKXZGQP-UHFFFAOYSA-N
MW310.20 g/mol
LogP3.09
Rot. Bonds5

About 3-(bromomethyl)-4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazole

3-(bromomethyl)-4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazole (PubChem CID 112605985) has the molecular formula C13H16BrN3O and a molecular weight of 310.20 g/mol. Its IUPAC name is 3-(bromomethyl)-4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazole
PubChem CID112605985
Molecular FormulaC13H16BrN3O
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC Name3-(bromomethyl)-4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazole
SMILESCC(C)OCc1nnc(CBr)n1-c1ccccc1
InChIInChI=1S/C13H16BrN3O/c1-10(2)18-9-13-16-15-12(8-14)17(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyJPVUNIVIKXZGQP-UHFFFAOYSA-N
XLogP3.09
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]methanamine
CID 112606037
3-(bromomethyl)-5-(3-methoxy-2-methylpropyl)-4-phenyl-1,2,4-triazole
CID 113302222
3-(bromomethyl)-4-phenyl-5-propyl-1,2,4-triazole
CID 115398768
3-(bromomethyl)-5-(2-ethoxyethyl)-4-phenyl-1,2,4-triazole
CID 115398752
3-(bromomethyl)-5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazole
CID 115398734
3-(phenoxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 865870
4-phenyl-3-(phenylmethoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 71521462
3-(bromomethyl)-5-(3,4-dichlorophenyl)-4-phenyl-1,2,4-triazole
CID 115398710
[5-(3-methylbutyl)-4-phenyl-1,2,4-triazol-3-yl]methanol
CID 115395785
3-[(2-methylphenoxy)methyl]-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 865814
propan-2-yl 2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1162731
4-phenyl-5-(propoxymethyl)-1,2,4-triazole-3-sulfonamide
CID 114019070

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazole (CID 112605985) is 3-(bromomethyl)-4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazole is CC(C)OCc1nnc(CBr)n1-c1ccccc1.
What is the InChIKey of 3-(bromomethyl)-4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazole?
The InChIKey is JPVUNIVIKXZGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-10(2)18-9-13-16-15-12(8-14)17(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 3-(bromomethyl)-4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazole?
3-(bromomethyl)-4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazole has a molecular weight of 310.20 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazole is sourced from PubChem (CID 112605985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).