3-(bromomethyl)-5-(1-phenylpropyl)-4-propan-2-yl-1,2,4-triazole

C15H20BrN3 — CID 113302305

IUPAC3-(bromomethyl)-5-(1-phenylpropyl)-4-propan-2-yl-1,2,4-triazole
SMILESCCC(c1ccccc1)c1nnc(CBr)n1C(C)C
InChIInChI=1S/C15H20BrN3/c1-4-13(12-8-6-5-7-9-12)15-18-17-14(10-16)19(15)11(2)3/h5-9,11,13H,4,10H2,1-3H3
InChIKeyAXIHENKYWFEQHF-UHFFFAOYSA-N
MW322.25 g/mol
LogP4.30
Rot. Bonds5

About 3-(bromomethyl)-5-(1-phenylpropyl)-4-propan-2-yl-1,2,4-triazole

3-(bromomethyl)-5-(1-phenylpropyl)-4-propan-2-yl-1,2,4-triazole (PubChem CID 113302305) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(1-phenylpropyl)-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(1-phenylpropyl)-4-propan-2-yl-1,2,4-triazole
PubChem CID113302305
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC Name3-(bromomethyl)-5-(1-phenylpropyl)-4-propan-2-yl-1,2,4-triazole
SMILESCCC(c1ccccc1)c1nnc(CBr)n1C(C)C
InChIInChI=1S/C15H20BrN3/c1-4-13(12-8-6-5-7-9-12)15-18-17-14(10-16)19(15)11(2)3/h5-9,11,13H,4,10H2,1-3H3
InChIKeyAXIHENKYWFEQHF-UHFFFAOYSA-N
XLogP4.30
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 ≤ 54.30
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-tert-butyl-5-(1-phenylpropyl)-1,2,4-triazole
CID 115399361
[4-(2-methoxyethyl)-5-(1-phenylpropyl)-1,2,4-triazol-3-yl]methanol
CID 115395992
3-(bromomethyl)-5-ethoxy-4-propan-2-yl-1,2,4-triazole
CID 115399000
3-(bromomethyl)-5-[2-(4-methylphenyl)ethyl]-4-propan-2-yl-1,2,4-triazole
CID 113302336
1-methyl-2-(1-phenylpropyl)imidazole
CID 67056293
3-(chloromethyl)-4-ethyl-5-(2-methyl-1-phenylbutyl)-1,2,4-triazole
CID 115398083
3-(chloromethyl)-5-pentan-3-yl-4-propan-2-yl-1,2,4-triazole
CID 115397570
3-(bromomethyl)-5-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1,2,4-triazole
CID 82819206
ethane;2-fluorobutane;1-phenylethylbenzene
CID 142933891
2-[3-methyl-5-[(1S)-1-phenylpropyl]-1,2,4-triazol-1-yl]acetic acid
CID 97445482
[3-(1-phenylpropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
CID 105391879
3-(bromomethyl)-4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazole
CID 112605985

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(1-phenylpropyl)-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(1-phenylpropyl)-4-propan-2-yl-1,2,4-triazole (CID 113302305) is 3-(bromomethyl)-5-(1-phenylpropyl)-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(1-phenylpropyl)-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(1-phenylpropyl)-4-propan-2-yl-1,2,4-triazole is CCC(c1ccccc1)c1nnc(CBr)n1C(C)C.
What is the InChIKey of 3-(bromomethyl)-5-(1-phenylpropyl)-4-propan-2-yl-1,2,4-triazole?
The InChIKey is AXIHENKYWFEQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-4-13(12-8-6-5-7-9-12)15-18-17-14(10-16)19(15)11(2)3/h5-9,11,13H,4,10H2,1-3H3.
What are the key properties of 3-(bromomethyl)-5-(1-phenylpropyl)-4-propan-2-yl-1,2,4-triazole?
3-(bromomethyl)-5-(1-phenylpropyl)-4-propan-2-yl-1,2,4-triazole has a molecular weight of 322.25 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(1-phenylpropyl)-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 113302305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).