3-(bromomethyl)-5-[(2,6-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazole

C13H14BrF2N3 — CID 115399026

IUPAC3-(bromomethyl)-5-[(2,6-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1c(CBr)nnc1Cc1c(F)cccc1F
InChIInChI=1S/C13H14BrF2N3/c1-8(2)19-12(17-18-13(19)7-14)6-9-10(15)4-3-5-11(9)16/h3-5,8H,6-7H2,1-2H3
InChIKeyPSIQJJLFLZIWMQ-UHFFFAOYSA-N
MW330.18 g/mol
LogP3.62
Rot. Bonds4

About 3-(bromomethyl)-5-[(2,6-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazole

3-(bromomethyl)-5-[(2,6-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazole (PubChem CID 115399026) has the molecular formula C13H14BrF2N3 and a molecular weight of 330.18 g/mol. Its IUPAC name is 3-(bromomethyl)-5-[(2,6-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-[(2,6-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazole
PubChem CID115399026
Molecular FormulaC13H14BrF2N3
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name3-(bromomethyl)-5-[(2,6-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1c(CBr)nnc1Cc1c(F)cccc1F
InChIInChI=1S/C13H14BrF2N3/c1-8(2)19-12(17-18-13(19)7-14)6-9-10(15)4-3-5-11(9)16/h3-5,8H,6-7H2,1-2H3
InChIKeyPSIQJJLFLZIWMQ-UHFFFAOYSA-N
XLogP3.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 53.62
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-cyclopropyl-5-[(2,6-difluorophenyl)methyl]-1,2,4-triazole
CID 115399192
3-(bromomethyl)-5-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 115400118
3-(bromomethyl)-4-propan-2-yl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole
CID 113302301
3-(bromomethyl)-5-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1,2,4-triazole
CID 82819206
3-[(2,6-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 113301450
3-(bromomethyl)-5-[2-(4-methylphenyl)ethyl]-4-propan-2-yl-1,2,4-triazole
CID 113302336
3-(chloromethyl)-5-[(2,6-difluorophenyl)methyl]-4-ethyl-1,2,4-triazole
CID 113302048
3-(bromomethyl)-4,5-di(propan-2-yl)-1,2,4-triazole
CID 115399043
2-[(2,6-difluorophenyl)methyl]-1,3-difluorobenzene
CID 15013079
3-(bromomethyl)-5-ethoxy-4-propan-2-yl-1,2,4-triazole
CID 115399000
[5-[(3,4-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396125
3-(bromomethyl)-5-(2,3-dihydro-1H-inden-2-yl)-4-propan-2-yl-1,2,4-triazole
CID 106894485

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-[(2,6-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-[(2,6-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazole (CID 115399026) is 3-(bromomethyl)-5-[(2,6-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-[(2,6-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-[(2,6-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazole is CC(C)n1c(CBr)nnc1Cc1c(F)cccc1F.
What is the InChIKey of 3-(bromomethyl)-5-[(2,6-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazole?
The InChIKey is PSIQJJLFLZIWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2N3/c1-8(2)19-12(17-18-13(19)7-14)6-9-10(15)4-3-5-11(9)16/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 3-(bromomethyl)-5-[(2,6-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazole?
3-(bromomethyl)-5-[(2,6-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazole has a molecular weight of 330.18 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-[(2,6-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 115399026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).