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

C12H11BrF3N3 — CID 113302301

IUPAC3-(bromomethyl)-4-propan-2-yl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole
SMILESCC(C)n1c(CBr)nnc1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H11BrF3N3/c1-6(2)19-10(5-13)17-18-12(19)7-3-8(14)11(16)9(15)4-7/h3-4,6H,5H2,1-2H3
InChIKeyFPXCAVMSVXRKIA-UHFFFAOYSA-N
MW334.14 g/mol
LogP3.84
Rot. Bonds3

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

3-(bromomethyl)-4-propan-2-yl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole (PubChem CID 113302301) has the molecular formula C12H11BrF3N3 and a molecular weight of 334.14 g/mol. Its IUPAC name is 3-(bromomethyl)-4-propan-2-yl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-propan-2-yl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole
PubChem CID113302301
Molecular FormulaC12H11BrF3N3
Molecular Weight334.14 g/mol
Exact Mass333.01
IUPAC Name3-(bromomethyl)-4-propan-2-yl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole
SMILESCC(C)n1c(CBr)nnc1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H11BrF3N3/c1-6(2)19-10(5-13)17-18-12(19)7-3-8(14)11(16)9(15)4-7/h3-4,6H,5H2,1-2H3
InChIKeyFPXCAVMSVXRKIA-UHFFFAOYSA-N
XLogP3.84
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(bromomethyl)-5-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1,2,4-triazole
CID 82819206
3-(3-bromo-5-chlorophenyl)-5-(bromomethyl)-4-propan-2-yl-1,2,4-triazole
CID 114019059
3-(bromomethyl)-5-[(2,6-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazole
CID 115399026
3-(bromomethyl)-5-(3-methylsulfonylphenyl)-4-propan-2-yl-1,2,4-triazole
CID 115399098
3-(bromomethyl)-4,5-di(propan-2-yl)-1,2,4-triazole
CID 115399043
3-(4-bromo-3-fluorophenyl)-5-(bromomethyl)-4-methyl-1,2,4-triazole
CID 115399951
[4-propyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396767
[5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 112592985
3-(bromomethyl)-5-[2-(4-methylphenyl)ethyl]-4-propan-2-yl-1,2,4-triazole
CID 113302336
[5-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396152
3-(bromomethyl)-5-(3,4-difluorophenyl)-4-propyl-1,2,4-triazole
CID 113302500
[5-(3-bromo-4-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 112592986

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-propan-2-yl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-propan-2-yl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole (CID 113302301) is 3-(bromomethyl)-4-propan-2-yl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-propan-2-yl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-propan-2-yl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole is CC(C)n1c(CBr)nnc1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of 3-(bromomethyl)-4-propan-2-yl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole?
The InChIKey is FPXCAVMSVXRKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3N3/c1-6(2)19-10(5-13)17-18-12(19)7-3-8(14)11(16)9(15)4-7/h3-4,6H,5H2,1-2H3.
What are the key properties of 3-(bromomethyl)-4-propan-2-yl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole?
3-(bromomethyl)-4-propan-2-yl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole has a molecular weight of 334.14 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-propan-2-yl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole is sourced from PubChem (CID 113302301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).