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

C9H13BrF3N3 — CID 115399023

IUPAC3-(bromomethyl)-4-propan-2-yl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
SMILESCC(C)n1c(CBr)nnc1CCC(F)(F)F
InChIInChI=1S/C9H13BrF3N3/c1-6(2)16-7(3-4-9(11,12)13)14-15-8(16)5-10/h6H,3-5H2,1-2H3
InChIKeyLJYDEUIVCSGCQT-UHFFFAOYSA-N
MW300.12 g/mol
LogP3.25
Rot. Bonds4

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

3-(bromomethyl)-4-propan-2-yl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole (PubChem CID 115399023) has the molecular formula C9H13BrF3N3 and a molecular weight of 300.12 g/mol. Its IUPAC name is 3-(bromomethyl)-4-propan-2-yl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-propan-2-yl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
PubChem CID115399023
Molecular FormulaC9H13BrF3N3
Molecular Weight300.12 g/mol
Exact Mass299.02
IUPAC Name3-(bromomethyl)-4-propan-2-yl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
SMILESCC(C)n1c(CBr)nnc1CCC(F)(F)F
InChIInChI=1S/C9H13BrF3N3/c1-6(2)16-7(3-4-9(11,12)13)14-15-8(16)5-10/h6H,3-5H2,1-2H3
InChIKeyLJYDEUIVCSGCQT-UHFFFAOYSA-N
XLogP3.25
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.12
LogP ≤ 53.25
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

1,5-Di(propan-2-yl)-3-(trifluoromethyl)-1,2,4-triazole
CID 57973778
3,4-Di(propan-2-yl)-5-(trifluoromethyl)-1,2,4-triazole
CID 57973802
4-Cyclohexyl-3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazole
CID 59287295
3-Tert-butyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 59539542
3-(3-Fluoropropyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 67234435
3-(Bromomethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 69189629
3-Cyclopropyl-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 71010953
3-Ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 89019247
3-Ethyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 89019257
3,4-Dimethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 89185710
3-Ethyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole
CID 89734320
3,4-Diethyl-5-(trifluoromethyl)-1,2,4-triazole
CID 91362534

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-propan-2-yl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-propan-2-yl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole (CID 115399023) is 3-(bromomethyl)-4-propan-2-yl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-propan-2-yl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-propan-2-yl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole is CC(C)n1c(CBr)nnc1CCC(F)(F)F.
What is the InChIKey of 3-(bromomethyl)-4-propan-2-yl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The InChIKey is LJYDEUIVCSGCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrF3N3/c1-6(2)16-7(3-4-9(11,12)13)14-15-8(16)5-10/h6H,3-5H2,1-2H3.
What are the key properties of 3-(bromomethyl)-4-propan-2-yl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole?
3-(bromomethyl)-4-propan-2-yl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole has a molecular weight of 300.12 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-propan-2-yl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole is sourced from PubChem (CID 115399023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).