3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-tert-butyl-1,2,4-triazole

C14H17Br2N3 — CID 115399425

IUPAC3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-tert-butyl-1,2,4-triazole
SMILESCc1c(Br)cccc1-c1nnc(CBr)n1C(C)(C)C
InChIInChI=1S/C14H17Br2N3/c1-9-10(6-5-7-11(9)16)13-18-17-12(8-15)19(13)14(2,3)4/h5-7H,8H2,1-4H3
InChIKeyYFUODOKAAFIHOP-UHFFFAOYSA-N
MW387.12 g/mol
LogP4.67
Rot. Bonds2

About 3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-tert-butyl-1,2,4-triazole

3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-tert-butyl-1,2,4-triazole (PubChem CID 115399425) has the molecular formula C14H17Br2N3 and a molecular weight of 387.12 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-tert-butyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-tert-butyl-1,2,4-triazole
PubChem CID115399425
Molecular FormulaC14H17Br2N3
Molecular Weight387.12 g/mol
Exact Mass384.98
IUPAC Name3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-tert-butyl-1,2,4-triazole
SMILESCc1c(Br)cccc1-c1nnc(CBr)n1C(C)(C)C
InChIInChI=1S/C14H17Br2N3/c1-9-10(6-5-7-11(9)16)13-18-17-12(8-15)19(13)14(2,3)4/h5-7H,8H2,1-4H3
InChIKeyYFUODOKAAFIHOP-UHFFFAOYSA-N
XLogP4.67
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.12
LogP ≤ 54.67
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-(2-bromophenyl)-4-tert-butyl-1,2,4-triazole
CID 115399393
3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazole
CID 113302390
[5-(2-bromo-3-methylphenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol
CID 107984336
[5-(3-bromo-2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 115397198
[5-(2-bromo-3-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol
CID 115396431
[5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanol
CID 113301581
4-tert-butyl-3-(chloromethyl)-5-(2,3-dichlorophenyl)-1,2,4-triazole
CID 115397973
[4-tert-butyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396528
3-(bromomethyl)-4-tert-butyl-5-[(4-methylphenyl)methyl]-1,2,4-triazole
CID 113302453
[5-(2-bromo-5-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine
CID 112593408
[4-tert-butyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944081
2-[5-(3-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylbutanoic acid
CID 79789196

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-tert-butyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-tert-butyl-1,2,4-triazole (CID 115399425) is 3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-tert-butyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-tert-butyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-tert-butyl-1,2,4-triazole is Cc1c(Br)cccc1-c1nnc(CBr)n1C(C)(C)C.
What is the InChIKey of 3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-tert-butyl-1,2,4-triazole?
The InChIKey is YFUODOKAAFIHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2N3/c1-9-10(6-5-7-11(9)16)13-18-17-12(8-15)19(13)14(2,3)4/h5-7H,8H2,1-4H3.
What are the key properties of 3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-tert-butyl-1,2,4-triazole?
3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-tert-butyl-1,2,4-triazole has a molecular weight of 387.12 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-tert-butyl-1,2,4-triazole is sourced from PubChem (CID 115399425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).