3-(bromomethyl)-5-[2-(4-methylphenyl)ethyl]-4-propan-2-yl-1,2,4-triazole

C15H20BrN3 — CID 113302336

IUPAC3-(bromomethyl)-5-[2-(4-methylphenyl)ethyl]-4-propan-2-yl-1,2,4-triazole
SMILESCc1ccc(CCc2nnc(CBr)n2C(C)C)cc1
InChIInChI=1S/C15H20BrN3/c1-11(2)19-14(17-18-15(19)10-16)9-8-13-6-4-12(3)5-7-13/h4-7,11H,8-10H2,1-3H3
InChIKeyNJJVOTWPZRCULN-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.85
Rot. Bonds5

About 3-(bromomethyl)-5-[2-(4-methylphenyl)ethyl]-4-propan-2-yl-1,2,4-triazole

3-(bromomethyl)-5-[2-(4-methylphenyl)ethyl]-4-propan-2-yl-1,2,4-triazole (PubChem CID 113302336) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is 3-(bromomethyl)-5-[2-(4-methylphenyl)ethyl]-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-[2-(4-methylphenyl)ethyl]-4-propan-2-yl-1,2,4-triazole
PubChem CID113302336
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC Name3-(bromomethyl)-5-[2-(4-methylphenyl)ethyl]-4-propan-2-yl-1,2,4-triazole
SMILESCc1ccc(CCc2nnc(CBr)n2C(C)C)cc1
InChIInChI=1S/C15H20BrN3/c1-11(2)19-14(17-18-15(19)10-16)9-8-13-6-4-12(3)5-7-13/h4-7,11H,8-10H2,1-3H3
InChIKeyNJJVOTWPZRCULN-UHFFFAOYSA-N
XLogP3.85
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.85
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-(4-methylphenyl)ethyl]-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

Related Compounds

[4-methyl-5-[2-(4-methylphenyl)ethyl]-1,2,4-triazol-3-yl]hydrazine
CID 35754974
3-(bromomethyl)-5-[(2,6-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazole
CID 115399026
3-(bromomethyl)-5-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1,2,4-triazole
CID 82819206
3-(bromomethyl)-4-tert-butyl-5-[(4-methylphenyl)methyl]-1,2,4-triazole
CID 113302453
3-(bromomethyl)-5-ethoxy-4-propan-2-yl-1,2,4-triazole
CID 115399000
7-methyl-3-[2-(4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 82061309
1,4-bis[2-(4-methylphenyl)ethyl]benzene;fluoromethane
CID 91266439
ethane;2-methylpropane;1-methyl-4-propylbenzene
CID 142174844
3-(bromomethyl)-4-propan-2-yl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole
CID 113302301
1-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]benzene
CID 4174966
3-(bromomethyl)-5-(2,3-dihydro-1H-inden-2-yl)-4-propan-2-yl-1,2,4-triazole
CID 106894485
2-[[5-[(4-methylphenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391898

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-[2-(4-methylphenyl)ethyl]-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-[2-(4-methylphenyl)ethyl]-4-propan-2-yl-1,2,4-triazole (CID 113302336) is 3-(bromomethyl)-5-[2-(4-methylphenyl)ethyl]-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-[2-(4-methylphenyl)ethyl]-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-[2-(4-methylphenyl)ethyl]-4-propan-2-yl-1,2,4-triazole is Cc1ccc(CCc2nnc(CBr)n2C(C)C)cc1.
What is the InChIKey of 3-(bromomethyl)-5-[2-(4-methylphenyl)ethyl]-4-propan-2-yl-1,2,4-triazole?
The InChIKey is NJJVOTWPZRCULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-11(2)19-14(17-18-15(19)10-16)9-8-13-6-4-12(3)5-7-13/h4-7,11H,8-10H2,1-3H3.
What are the key properties of 3-(bromomethyl)-5-[2-(4-methylphenyl)ethyl]-4-propan-2-yl-1,2,4-triazole?
3-(bromomethyl)-5-[2-(4-methylphenyl)ethyl]-4-propan-2-yl-1,2,4-triazole has a molecular weight of 322.25 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-[2-(4-methylphenyl)ethyl]-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 113302336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).