5-[3-bromo-2-(3-methylphenyl)propyl]-1-propyl-1,2,4-triazole

C15H20BrN3 — CID 79424338

IUPAC5-[3-bromo-2-(3-methylphenyl)propyl]-1-propyl-1,2,4-triazole
SMILESCCCn1ncnc1CC(CBr)c1cccc(C)c1
InChIInChI=1S/C15H20BrN3/c1-3-7-19-15(17-11-18-19)9-14(10-16)13-6-4-5-12(2)8-13/h4-6,8,11,14H,3,7,9-10H2,1-2H3
InChIKeyDTOUAYXFQOWURI-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.72
Rot. Bonds6

About 5-[3-bromo-2-(3-methylphenyl)propyl]-1-propyl-1,2,4-triazole

5-[3-bromo-2-(3-methylphenyl)propyl]-1-propyl-1,2,4-triazole (PubChem CID 79424338) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is 5-[3-bromo-2-(3-methylphenyl)propyl]-1-propyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[3-bromo-2-(3-methylphenyl)propyl]-1-propyl-1,2,4-triazole
PubChem CID79424338
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC Name5-[3-bromo-2-(3-methylphenyl)propyl]-1-propyl-1,2,4-triazole
SMILESCCCn1ncnc1CC(CBr)c1cccc(C)c1
InChIInChI=1S/C15H20BrN3/c1-3-7-19-15(17-11-18-19)9-14(10-16)13-6-4-5-12(2)8-13/h4-6,8,11,14H,3,7,9-10H2,1-2H3
InChIKeyDTOUAYXFQOWURI-UHFFFAOYSA-N
XLogP3.72
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.72
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

2-(3-methylphenyl)-3-(2-propyl-1,2,4-triazol-3-yl)propan-1-ol
CID 79424033
5-[3-bromo-2-(3-bromophenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole
CID 79433016
4-(3-methylphenyl)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 105162672
4-(3-methylphenoxy)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 105162519
1-(5-methyl-3-pyridinyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105162641
[1-phenyl-2-(2-propyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105199354
N-(2-methoxyethyl)-2-(3-methylphenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine
CID 79422698
4-(3-methylphenyl)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one
CID 105112161
N-methyl-2-(2-methylphenyl)-3-(2-propyl-1,2,4-triazol-3-yl)propan-1-amine
CID 79421253
1-(2-methoxy-5-methylphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105002995
1-[3-bromo-2-(3-methylphenyl)propyl]-4-propan-2-ylbenzene
CID 79423568
1-(1-bromo-4-ethoxybutan-2-yl)-3-methylbenzene
CID 79424332

Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-2-(3-methylphenyl)propyl]-1-propyl-1,2,4-triazole?
The IUPAC name of 5-[3-bromo-2-(3-methylphenyl)propyl]-1-propyl-1,2,4-triazole (CID 79424338) is 5-[3-bromo-2-(3-methylphenyl)propyl]-1-propyl-1,2,4-triazole.
What is the SMILES notation for 5-[3-bromo-2-(3-methylphenyl)propyl]-1-propyl-1,2,4-triazole?
The canonical SMILES for 5-[3-bromo-2-(3-methylphenyl)propyl]-1-propyl-1,2,4-triazole is CCCn1ncnc1CC(CBr)c1cccc(C)c1.
What is the InChIKey of 5-[3-bromo-2-(3-methylphenyl)propyl]-1-propyl-1,2,4-triazole?
The InChIKey is DTOUAYXFQOWURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-3-7-19-15(17-11-18-19)9-14(10-16)13-6-4-5-12(2)8-13/h4-6,8,11,14H,3,7,9-10H2,1-2H3.
What are the key properties of 5-[3-bromo-2-(3-methylphenyl)propyl]-1-propyl-1,2,4-triazole?
5-[3-bromo-2-(3-methylphenyl)propyl]-1-propyl-1,2,4-triazole has a molecular weight of 322.25 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-2-(3-methylphenyl)propyl]-1-propyl-1,2,4-triazole is sourced from PubChem (CID 79424338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).