3-(bromomethyl)-4-cyclopropyl-5-(difluoromethyl)-1,2,4-triazole

C7H8BrF2N3 — CID 115399260

IUPAC3-(bromomethyl)-4-cyclopropyl-5-(difluoromethyl)-1,2,4-triazole
SMILESFC(F)c1nnc(CBr)n1C1CC1
InChIInChI=1S/C7H8BrF2N3/c8-3-5-11-12-7(6(9)10)13(5)4-1-2-4/h4,6H,1-3H2
InChIKeyKXHGTRQCFXIICJ-UHFFFAOYSA-N
MW252.06 g/mol
LogP2.45
Rot. Bonds3

About 3-(bromomethyl)-4-cyclopropyl-5-(difluoromethyl)-1,2,4-triazole

3-(bromomethyl)-4-cyclopropyl-5-(difluoromethyl)-1,2,4-triazole (PubChem CID 115399260) has the molecular formula C7H8BrF2N3 and a molecular weight of 252.06 g/mol. Its IUPAC name is 3-(bromomethyl)-4-cyclopropyl-5-(difluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-cyclopropyl-5-(difluoromethyl)-1,2,4-triazole
PubChem CID115399260
Molecular FormulaC7H8BrF2N3
Molecular Weight252.06 g/mol
Exact Mass250.99
IUPAC Name3-(bromomethyl)-4-cyclopropyl-5-(difluoromethyl)-1,2,4-triazole
SMILESFC(F)c1nnc(CBr)n1C1CC1
InChIInChI=1S/C7H8BrF2N3/c8-3-5-11-12-7(6(9)10)13(5)4-1-2-4/h4,6H,1-3H2
InChIKeyKXHGTRQCFXIICJ-UHFFFAOYSA-N
XLogP2.45
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.06
LogP ≤ 52.45
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-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 69189629
3,4-Diethyl-5-(trifluoromethyl)-1,2,4-triazole
CID 91362534
1-Cyclopropyl-5-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 163631583
3-Bromo-1-cyclopropyl-5-(difluoromethyl)-1H-1,2,4-triazole
CID 166585364
4-Butan-2-yl-3,5-bis(trifluoromethyl)-1,2,4-triazole
CID 21811638
1-(2-Bromo-3,3,3-trifluoropropyl)-3,5-dimethyl-1,2,4-triazole
CID 64756887
3-(Bromomethyl)-4-cyclopropyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole
CID 103213703
3-(Bromomethyl)-4-cyclopropyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
CID 103213704
3-(Bromomethyl)-4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213705
3-(Bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-propan-2-yl-1,2,4-triazole
CID 103311308
3-(Bromomethyl)-4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole
CID 103311309
3-(Bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-propyl-1,2,4-triazole
CID 103311311

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-cyclopropyl-5-(difluoromethyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-cyclopropyl-5-(difluoromethyl)-1,2,4-triazole (CID 115399260) is 3-(bromomethyl)-4-cyclopropyl-5-(difluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-cyclopropyl-5-(difluoromethyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-cyclopropyl-5-(difluoromethyl)-1,2,4-triazole is FC(F)c1nnc(CBr)n1C1CC1.
What is the InChIKey of 3-(bromomethyl)-4-cyclopropyl-5-(difluoromethyl)-1,2,4-triazole?
The InChIKey is KXHGTRQCFXIICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrF2N3/c8-3-5-11-12-7(6(9)10)13(5)4-1-2-4/h4,6H,1-3H2.
What are the key properties of 3-(bromomethyl)-4-cyclopropyl-5-(difluoromethyl)-1,2,4-triazole?
3-(bromomethyl)-4-cyclopropyl-5-(difluoromethyl)-1,2,4-triazole has a molecular weight of 252.06 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-cyclopropyl-5-(difluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 115399260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).