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

C14H18BrN3 — CID 113302508

IUPAC3-(bromomethyl)-5-[(3-methylphenyl)methyl]-4-propyl-1,2,4-triazole
SMILESCCCn1c(CBr)nnc1Cc1cccc(C)c1
InChIInChI=1S/C14H18BrN3/c1-3-7-18-13(16-17-14(18)10-15)9-12-6-4-5-11(2)8-12/h4-6,8H,3,7,9-10H2,1-2H3
InChIKeySBSBKHCMFXXWKV-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.48
Rot. Bonds5

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

3-(bromomethyl)-5-[(3-methylphenyl)methyl]-4-propyl-1,2,4-triazole (PubChem CID 113302508) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 3-(bromomethyl)-5-[(3-methylphenyl)methyl]-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-[(3-methylphenyl)methyl]-4-propyl-1,2,4-triazole
PubChem CID113302508
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name3-(bromomethyl)-5-[(3-methylphenyl)methyl]-4-propyl-1,2,4-triazole
SMILESCCCn1c(CBr)nnc1Cc1cccc(C)c1
InChIInChI=1S/C14H18BrN3/c1-3-7-18-13(16-17-14(18)10-15)9-12-6-4-5-11(2)8-12/h4-6,8H,3,7,9-10H2,1-2H3
InChIKeySBSBKHCMFXXWKV-UHFFFAOYSA-N
XLogP3.48
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.48
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)-5-[(4-fluorophenyl)methyl]-4-propyl-1,2,4-triazole
CID 113302536
3-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]aniline
CID 65345660
3-(bromomethyl)-5-(3-fluorophenyl)-4-propyl-1,2,4-triazole
CID 115399805
[5-[(4-methylphenyl)methyl]-4-propyl-1,2,4-triazol-3-yl]methanol
CID 113301704
[4-methyl-5-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]methanamine
CID 112593949
3-(bromomethyl)-5-[(3-chlorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 113302273
[5-[(3-methylphenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 112594127
3-(bromomethyl)-5-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole
CID 115399838
3-(bromomethyl)-5-(2-methylphenyl)-4-propyl-1,2,4-triazole
CID 115399766
[5-[(2,5-dimethylphenyl)methyl]-4-propyl-1,2,4-triazol-3-yl]methanol
CID 115396870
4-ethyl-3-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 115389671
3-(bromomethyl)-5-(3,4-difluorophenyl)-4-propyl-1,2,4-triazole
CID 113302500

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-[(3-methylphenyl)methyl]-4-propyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-[(3-methylphenyl)methyl]-4-propyl-1,2,4-triazole (CID 113302508) is 3-(bromomethyl)-5-[(3-methylphenyl)methyl]-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-[(3-methylphenyl)methyl]-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-[(3-methylphenyl)methyl]-4-propyl-1,2,4-triazole is CCCn1c(CBr)nnc1Cc1cccc(C)c1.
What is the InChIKey of 3-(bromomethyl)-5-[(3-methylphenyl)methyl]-4-propyl-1,2,4-triazole?
The InChIKey is SBSBKHCMFXXWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-3-7-18-13(16-17-14(18)10-15)9-12-6-4-5-11(2)8-12/h4-6,8H,3,7,9-10H2,1-2H3.
What are the key properties of 3-(bromomethyl)-5-[(3-methylphenyl)methyl]-4-propyl-1,2,4-triazole?
3-(bromomethyl)-5-[(3-methylphenyl)methyl]-4-propyl-1,2,4-triazole has a molecular weight of 308.22 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-[(3-methylphenyl)methyl]-4-propyl-1,2,4-triazole is sourced from PubChem (CID 113302508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).