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

C8H8BrF4N3 — CID 115399275

IUPAC3-(bromomethyl)-4-cyclopropyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole
SMILESFC(F)C(F)(F)c1nnc(CBr)n1C1CC1
InChIInChI=1S/C8H8BrF4N3/c9-3-5-14-15-7(8(12,13)6(10)11)16(5)4-1-2-4/h4,6H,1-3H2
InChIKeyUERYSIFVCCFFSI-UHFFFAOYSA-N
MW302.07 g/mol
LogP2.86
Rot. Bonds4

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

3-(bromomethyl)-4-cyclopropyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole (PubChem CID 115399275) has the molecular formula C8H8BrF4N3 and a molecular weight of 302.07 g/mol. Its IUPAC name is 3-(bromomethyl)-4-cyclopropyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-cyclopropyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole
PubChem CID115399275
Molecular FormulaC8H8BrF4N3
Molecular Weight302.07 g/mol
Exact Mass300.98
IUPAC Name3-(bromomethyl)-4-cyclopropyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole
SMILESFC(F)C(F)(F)c1nnc(CBr)n1C1CC1
InChIInChI=1S/C8H8BrF4N3/c9-3-5-14-15-7(8(12,13)6(10)11)16(5)4-1-2-4/h4,6H,1-3H2
InChIKeyUERYSIFVCCFFSI-UHFFFAOYSA-N
XLogP2.86
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.07
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-Di(propan-2-yl)-5-(trifluoromethyl)-1,2,4-triazole
CID 57973802
3-Cyclopropyl-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 71010953
3-Ethyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole
CID 89734320
3-Cyclopropyl-5-ethyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 117905819
3-Bromo-1-cyclopropyl-5-(difluoromethyl)-1H-1,2,4-triazole
CID 166585364
3-(Difluoromethyl)-4,5-di(propan-2-yl)-1,2,4-triazole
CID 176773653
4-Butan-2-yl-3,5-bis(trifluoromethyl)-1,2,4-triazole
CID 21811638
1-(2-Bromo-3,3,3-trifluoropropyl)-3,5-diethyl-1,2,4-triazole
CID 65700512
3-(Bromomethyl)-4-cyclopropyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole
CID 103213703
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

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-cyclopropyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-cyclopropyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole (CID 115399275) is 3-(bromomethyl)-4-cyclopropyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-cyclopropyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-cyclopropyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole is FC(F)C(F)(F)c1nnc(CBr)n1C1CC1.
What is the InChIKey of 3-(bromomethyl)-4-cyclopropyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole?
The InChIKey is UERYSIFVCCFFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF4N3/c9-3-5-14-15-7(8(12,13)6(10)11)16(5)4-1-2-4/h4,6H,1-3H2.
What are the key properties of 3-(bromomethyl)-4-cyclopropyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole?
3-(bromomethyl)-4-cyclopropyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole has a molecular weight of 302.07 g/mol, XLogP of 2.86, 4 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-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 115399275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).