3-(bromomethyl)-4-cyclopropyl-5-(4-ethylphenyl)-1,2,4-triazole

C14H16BrN3 — CID 113302396

IUPAC3-(bromomethyl)-4-cyclopropyl-5-(4-ethylphenyl)-1,2,4-triazole
SMILESCCc1ccc(-c2nnc(CBr)n2C2CC2)cc1
InChIInChI=1S/C14H16BrN3/c1-2-10-3-5-11(6-4-10)14-17-16-13(9-15)18(14)12-7-8-12/h3-6,12H,2,7-9H2,1H3
InChIKeyAHSYQALIGGGIKQ-UHFFFAOYSA-N
MW306.21 g/mol
LogP3.74
Rot. Bonds4

About 3-(bromomethyl)-4-cyclopropyl-5-(4-ethylphenyl)-1,2,4-triazole

3-(bromomethyl)-4-cyclopropyl-5-(4-ethylphenyl)-1,2,4-triazole (PubChem CID 113302396) has the molecular formula C14H16BrN3 and a molecular weight of 306.21 g/mol. Its IUPAC name is 3-(bromomethyl)-4-cyclopropyl-5-(4-ethylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-cyclopropyl-5-(4-ethylphenyl)-1,2,4-triazole
PubChem CID113302396
Molecular FormulaC14H16BrN3
Molecular Weight306.21 g/mol
Exact Mass305.05
IUPAC Name3-(bromomethyl)-4-cyclopropyl-5-(4-ethylphenyl)-1,2,4-triazole
SMILESCCc1ccc(-c2nnc(CBr)n2C2CC2)cc1
InChIInChI=1S/C14H16BrN3/c1-2-10-3-5-11(6-4-10)14-17-16-13(9-15)18(14)12-7-8-12/h3-6,12H,2,7-9H2,1H3
InChIKeyAHSYQALIGGGIKQ-UHFFFAOYSA-N
XLogP3.74
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 53.74
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

3-(bromomethyl)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 115399233
3-(bromomethyl)-4-cyclopropyl-5-(3-methylphenyl)-1,2,4-triazole
CID 115399263
3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazole
CID 113302390
[5-(4-tert-butylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 115944033
3-(bromomethyl)-5-(2-chloro-4-methylphenyl)-4-cyclopropyl-1,2,4-triazole
CID 106864691
3,5-bis(4-bromophenyl)-4-cyclopropyl-1,2,4-triazole
CID 170665123
[5-(3-bromo-4-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanol
CID 113301594
3-(5-bromo-2-fluorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole
CID 113302391
3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole
CID 115399222
[4-cyclopropyl-5-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593096
3-(bromomethyl)-5-(2-chloro-3-fluorophenyl)-4-cyclopropyl-1,2,4-triazole
CID 115399287
3-(bromomethyl)-4-cyclopropyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazole
CID 115399185

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-cyclopropyl-5-(4-ethylphenyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-cyclopropyl-5-(4-ethylphenyl)-1,2,4-triazole (CID 113302396) is 3-(bromomethyl)-4-cyclopropyl-5-(4-ethylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-cyclopropyl-5-(4-ethylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-cyclopropyl-5-(4-ethylphenyl)-1,2,4-triazole is CCc1ccc(-c2nnc(CBr)n2C2CC2)cc1.
What is the InChIKey of 3-(bromomethyl)-4-cyclopropyl-5-(4-ethylphenyl)-1,2,4-triazole?
The InChIKey is AHSYQALIGGGIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3/c1-2-10-3-5-11(6-4-10)14-17-16-13(9-15)18(14)12-7-8-12/h3-6,12H,2,7-9H2,1H3.
What are the key properties of 3-(bromomethyl)-4-cyclopropyl-5-(4-ethylphenyl)-1,2,4-triazole?
3-(bromomethyl)-4-cyclopropyl-5-(4-ethylphenyl)-1,2,4-triazole has a molecular weight of 306.21 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-cyclopropyl-5-(4-ethylphenyl)-1,2,4-triazole is sourced from PubChem (CID 113302396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).