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

C10H13BrFN3 — CID 131001692

IUPAC3-(bromomethyl)-4-cyclopropyl-5-(2-fluoro-1-methylcyclopropyl)-1,2,4-triazole
SMILESCC1(c2nnc(CBr)n2C2CC2)CC1F
InChIInChI=1S/C10H13BrFN3/c1-10(4-7(10)12)9-14-13-8(5-11)15(9)6-2-3-6/h6-7H,2-5H2,1H3
InChIKeyDZOMELDVMYEFNX-UHFFFAOYSA-N
MW274.14 g/mol
LogP2.51
Rot. Bonds3

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

3-(bromomethyl)-4-cyclopropyl-5-(2-fluoro-1-methylcyclopropyl)-1,2,4-triazole (PubChem CID 131001692) has the molecular formula C10H13BrFN3 and a molecular weight of 274.14 g/mol. Its IUPAC name is 3-(bromomethyl)-4-cyclopropyl-5-(2-fluoro-1-methylcyclopropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-cyclopropyl-5-(2-fluoro-1-methylcyclopropyl)-1,2,4-triazole
PubChem CID131001692
Molecular FormulaC10H13BrFN3
Molecular Weight274.14 g/mol
Exact Mass273.03
IUPAC Name3-(bromomethyl)-4-cyclopropyl-5-(2-fluoro-1-methylcyclopropyl)-1,2,4-triazole
SMILESCC1(c2nnc(CBr)n2C2CC2)CC1F
InChIInChI=1S/C10H13BrFN3/c1-10(4-7(10)12)9-14-13-8(5-11)15(9)6-2-3-6/h6-7H,2-5H2,1H3
InChIKeyDZOMELDVMYEFNX-UHFFFAOYSA-N
XLogP2.51
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.14
LogP ≤ 52.51
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-Dicyclopropyl-5-(3-fluorocyclobutyl)-1,2,4-triazole
CID 90008789
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)-4-propan-2-yl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 115398979
3-(Bromomethyl)-4-propan-2-yl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115399023
3-(Bromomethyl)-4-propan-2-yl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole
CID 115399110
3-(Bromomethyl)-5-(1,1,2,2,2-pentafluoroethyl)-4-propan-2-yl-1,2,4-triazole
CID 115399123
3-(Bromomethyl)-4-cyclopropyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 115399146
3-(Bromomethyl)-4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115399188
3-(Bromomethyl)-4-cyclopropyl-5-(difluoromethyl)-1,2,4-triazole
CID 115399260
3-(Bromomethyl)-4-cyclopropyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole
CID 115399275

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-cyclopropyl-5-(2-fluoro-1-methylcyclopropyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-cyclopropyl-5-(2-fluoro-1-methylcyclopropyl)-1,2,4-triazole (CID 131001692) is 3-(bromomethyl)-4-cyclopropyl-5-(2-fluoro-1-methylcyclopropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-cyclopropyl-5-(2-fluoro-1-methylcyclopropyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-cyclopropyl-5-(2-fluoro-1-methylcyclopropyl)-1,2,4-triazole is CC1(c2nnc(CBr)n2C2CC2)CC1F.
What is the InChIKey of 3-(bromomethyl)-4-cyclopropyl-5-(2-fluoro-1-methylcyclopropyl)-1,2,4-triazole?
The InChIKey is DZOMELDVMYEFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFN3/c1-10(4-7(10)12)9-14-13-8(5-11)15(9)6-2-3-6/h6-7H,2-5H2,1H3.
What are the key properties of 3-(bromomethyl)-4-cyclopropyl-5-(2-fluoro-1-methylcyclopropyl)-1,2,4-triazole?
3-(bromomethyl)-4-cyclopropyl-5-(2-fluoro-1-methylcyclopropyl)-1,2,4-triazole has a molecular weight of 274.14 g/mol, XLogP of 2.51, 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-(2-fluoro-1-methylcyclopropyl)-1,2,4-triazole is sourced from PubChem (CID 131001692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).