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

C16H22BrN3 — CID 66042710

IUPAC5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1-propan-2-yl-1,2,4-triazole
SMILESCc1cccc(CC(CBr)Cc2ncnn2C(C)C)c1
InChIInChI=1S/C16H22BrN3/c1-12(2)20-16(18-11-19-20)9-15(10-17)8-14-6-4-5-13(3)7-14/h4-7,11-12,15H,8-10H2,1-3H3
InChIKeyOOYXNRWOLKEMPW-UHFFFAOYSA-N
MW336.28 g/mol
LogP3.96
Rot. Bonds6

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

5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1-propan-2-yl-1,2,4-triazole (PubChem CID 66042710) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is 5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1-propan-2-yl-1,2,4-triazole
PubChem CID66042710
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1-propan-2-yl-1,2,4-triazole
SMILESCc1cccc(CC(CBr)Cc2ncnn2C(C)C)c1
InChIInChI=1S/C16H22BrN3/c1-12(2)20-16(18-11-19-20)9-15(10-17)8-14-6-4-5-13(3)7-14/h4-7,11-12,15H,8-10H2,1-3H3
InChIKeyOOYXNRWOLKEMPW-UHFFFAOYSA-N
XLogP3.96
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1-methyl-1,2,4-triazole
CID 66042511
[1-(3-methylphenyl)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-yl]hydrazine
CID 105209011
2-[(3-chlorophenyl)methyl]-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-1-ol
CID 66060581
1-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-3,5-dimethylbenzene
CID 66042111
4-(3-methylphenoxy)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-ol
CID 105107906
1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-3-methylbenzene
CID 66040904
3-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]pyridine
CID 104813345
5-[2-(bromomethyl)-3,3-dimethylbutyl]-1-propan-2-yl-1,2,4-triazole
CID 83142306
5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1,3-thiazole
CID 112645336
2-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]thiophene
CID 66041103
1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene
CID 66041066
1-[2-(bromomethyl)octyl]-3-methylbenzene
CID 66040903

Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1-propan-2-yl-1,2,4-triazole?
The IUPAC name of 5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1-propan-2-yl-1,2,4-triazole (CID 66042710) is 5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1-propan-2-yl-1,2,4-triazole is Cc1cccc(CC(CBr)Cc2ncnn2C(C)C)c1.
What is the InChIKey of 5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1-propan-2-yl-1,2,4-triazole?
The InChIKey is OOYXNRWOLKEMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-12(2)20-16(18-11-19-20)9-15(10-17)8-14-6-4-5-13(3)7-14/h4-7,11-12,15H,8-10H2,1-3H3.
What are the key properties of 5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1-propan-2-yl-1,2,4-triazole?
5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1-propan-2-yl-1,2,4-triazole has a molecular weight of 336.28 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 66042710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).