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

C9H11BrF3N3 — CID 115399188

IUPAC3-(bromomethyl)-4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
SMILESFC(F)(F)CCc1nnc(CBr)n1C1CC1
InChIInChI=1S/C9H11BrF3N3/c10-5-8-15-14-7(3-4-9(11,12)13)16(8)6-1-2-6/h6H,1-5H2
InChIKeyGOZKMYMZFCFDQT-UHFFFAOYSA-N
MW298.11 g/mol
LogP3.00
Rot. Bonds4

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

3-(bromomethyl)-4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole (PubChem CID 115399188) has the molecular formula C9H11BrF3N3 and a molecular weight of 298.11 g/mol. Its IUPAC name is 3-(bromomethyl)-4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
PubChem CID115399188
Molecular FormulaC9H11BrF3N3
Molecular Weight298.11 g/mol
Exact Mass297.01
IUPAC Name3-(bromomethyl)-4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
SMILESFC(F)(F)CCc1nnc(CBr)n1C1CC1
InChIInChI=1S/C9H11BrF3N3/c10-5-8-15-14-7(3-4-9(11,12)13)16(8)6-1-2-6/h6H,1-5H2
InChIKeyGOZKMYMZFCFDQT-UHFFFAOYSA-N
XLogP3.00
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.11
LogP ≤ 53.00
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-bromo-4,5-dicyclopropyl-4H-1,2,4-triazole
CID 125424465
3,4-Di(propan-2-yl)-5-(trifluoromethyl)-1,2,4-triazole
CID 57973802
3-Tert-butyl-5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 59539572
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
3-Chloro-5-propyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 63385161
3-Chloro-5-cyclopropyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 63385163
1-(2-Bromo-3,3,3-trifluoropropyl)-3,5-diethyl-1,2,4-triazole
CID 65700512
3-(Bromomethyl)-4-cyclopropyl-5-(4,4-difluorocyclohexyl)-1,2,4-triazole
CID 81934656

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole (CID 115399188) is 3-(bromomethyl)-4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole is FC(F)(F)CCc1nnc(CBr)n1C1CC1.
What is the InChIKey of 3-(bromomethyl)-4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The InChIKey is GOZKMYMZFCFDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF3N3/c10-5-8-15-14-7(3-4-9(11,12)13)16(8)6-1-2-6/h6H,1-5H2.
What are the key properties of 3-(bromomethyl)-4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole?
3-(bromomethyl)-4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole has a molecular weight of 298.11 g/mol, XLogP of 3.00, 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-(3,3,3-trifluoropropyl)-1,2,4-triazole is sourced from PubChem (CID 115399188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).