3-(bromomethyl)-5-(2,3-dihydro-1H-inden-2-yl)-4-propan-2-yl-1,2,4-triazole

C15H18BrN3 — CID 106894485

IUPAC3-(bromomethyl)-5-(2,3-dihydro-1H-inden-2-yl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1c(CBr)nnc1C1Cc2ccccc2C1
InChIInChI=1S/C15H18BrN3/c1-10(2)19-14(9-16)17-18-15(19)13-7-11-5-3-4-6-12(11)8-13/h3-6,10,13H,7-9H2,1-2H3
InChIKeyMTFKHHKQRWKBOG-UHFFFAOYSA-N
MW320.23 g/mol
LogP3.64
Rot. Bonds3

About 3-(bromomethyl)-5-(2,3-dihydro-1H-inden-2-yl)-4-propan-2-yl-1,2,4-triazole

3-(bromomethyl)-5-(2,3-dihydro-1H-inden-2-yl)-4-propan-2-yl-1,2,4-triazole (PubChem CID 106894485) has the molecular formula C15H18BrN3 and a molecular weight of 320.23 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(2,3-dihydro-1H-inden-2-yl)-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(2,3-dihydro-1H-inden-2-yl)-4-propan-2-yl-1,2,4-triazole
PubChem CID106894485
Molecular FormulaC15H18BrN3
Molecular Weight320.23 g/mol
Exact Mass319.07
IUPAC Name3-(bromomethyl)-5-(2,3-dihydro-1H-inden-2-yl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1c(CBr)nnc1C1Cc2ccccc2C1
InChIInChI=1S/C15H18BrN3/c1-10(2)19-14(9-16)17-18-15(19)13-7-11-5-3-4-6-12(11)8-13/h3-6,10,13H,7-9H2,1-2H3
InChIKeyMTFKHHKQRWKBOG-UHFFFAOYSA-N
XLogP3.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(bromomethyl)-5-(2,3-dihydro-1H-inden-2-yl)-4-propan-2-yl-1,2,4-triazole 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 3-(bromomethyl)-5-(2,3-dihydro-1H-inden-2-yl)-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(2,3-dihydro-1H-inden-2-yl)-4-propan-2-yl-1,2,4-triazole (CID 106894485) is 3-(bromomethyl)-5-(2,3-dihydro-1H-inden-2-yl)-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(2,3-dihydro-1H-inden-2-yl)-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(2,3-dihydro-1H-inden-2-yl)-4-propan-2-yl-1,2,4-triazole is CC(C)n1c(CBr)nnc1C1Cc2ccccc2C1.
What is the InChIKey of 3-(bromomethyl)-5-(2,3-dihydro-1H-inden-2-yl)-4-propan-2-yl-1,2,4-triazole?
The InChIKey is MTFKHHKQRWKBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3/c1-10(2)19-14(9-16)17-18-15(19)13-7-11-5-3-4-6-12(11)8-13/h3-6,10,13H,7-9H2,1-2H3.
What are the key properties of 3-(bromomethyl)-5-(2,3-dihydro-1H-inden-2-yl)-4-propan-2-yl-1,2,4-triazole?
3-(bromomethyl)-5-(2,3-dihydro-1H-inden-2-yl)-4-propan-2-yl-1,2,4-triazole has a molecular weight of 320.23 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(2,3-dihydro-1H-inden-2-yl)-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 106894485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).