3-(bromomethyl)-4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole

C10H13BrF3N3O — CID 103213705

IUPAC3-(bromomethyl)-4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
SMILESFC(F)(F)COCCc1nnc(CBr)n1C1CC1
InChIInChI=1S/C10H13BrF3N3O/c11-5-9-16-15-8(17(9)7-1-2-7)3-4-18-6-10(12,13)14/h7H,1-6H2
InChIKeyLNPVGNUILBDCCW-UHFFFAOYSA-N
MW328.13 g/mol
LogP2.63
Rot. Bonds6

About 3-(bromomethyl)-4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole

3-(bromomethyl)-4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole (PubChem CID 103213705) has the molecular formula C10H13BrF3N3O and a molecular weight of 328.13 g/mol. Its IUPAC name is 3-(bromomethyl)-4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
PubChem CID103213705
Molecular FormulaC10H13BrF3N3O
Molecular Weight328.13 g/mol
Exact Mass327.02
IUPAC Name3-(bromomethyl)-4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
SMILESFC(F)(F)COCCc1nnc(CBr)n1C1CC1
InChIInChI=1S/C10H13BrF3N3O/c11-5-9-16-15-8(17(9)7-1-2-7)3-4-18-6-10(12,13)14/h7H,1-6H2
InChIKeyLNPVGNUILBDCCW-UHFFFAOYSA-N
XLogP2.63
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.13
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-Cyclopropyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
CID 103213634
4-Propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213654
3-[2-(2,2-Difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole
CID 103213655
4-Cyclopropyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213657
4-Cyclopropyl-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole
CID 103213658
3-(Chloromethyl)-4-cyclopropyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole
CID 103213680
3-(Chloromethyl)-4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213682
3-(Bromomethyl)-4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213700
3-(Bromomethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole
CID 103213701
3-(Bromomethyl)-4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
CID 103213702
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

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole (CID 103213705) is 3-(bromomethyl)-4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole is FC(F)(F)COCCc1nnc(CBr)n1C1CC1.
What is the InChIKey of 3-(bromomethyl)-4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The InChIKey is LNPVGNUILBDCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrF3N3O/c11-5-9-16-15-8(17(9)7-1-2-7)3-4-18-6-10(12,13)14/h7H,1-6H2.
What are the key properties of 3-(bromomethyl)-4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
3-(bromomethyl)-4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole has a molecular weight of 328.13 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 103213705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).