3-(bromomethyl)-4-propan-2-yl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole

C13H19BrF3N3 — CID 104622997

IUPAC3-(bromomethyl)-4-propan-2-yl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
SMILESCC(C)n1c(CBr)nnc1C1CCCCC1C(F)(F)F
InChIInChI=1S/C13H19BrF3N3/c1-8(2)20-11(7-14)18-19-12(20)9-5-3-4-6-10(9)13(15,16)17/h8-10H,3-7H2,1-2H3
InChIKeyPOFGHONMUFCHCO-UHFFFAOYSA-N
MW354.21 g/mol
LogP4.59
Rot. Bonds3

About 3-(bromomethyl)-4-propan-2-yl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole

3-(bromomethyl)-4-propan-2-yl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole (PubChem CID 104622997) has the molecular formula C13H19BrF3N3 and a molecular weight of 354.21 g/mol. Its IUPAC name is 3-(bromomethyl)-4-propan-2-yl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-propan-2-yl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
PubChem CID104622997
Molecular FormulaC13H19BrF3N3
Molecular Weight354.21 g/mol
Exact Mass353.07
IUPAC Name3-(bromomethyl)-4-propan-2-yl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
SMILESCC(C)n1c(CBr)nnc1C1CCCCC1C(F)(F)F
InChIInChI=1S/C13H19BrF3N3/c1-8(2)20-11(7-14)18-19-12(20)9-5-3-4-6-10(9)13(15,16)17/h8-10H,3-7H2,1-2H3
InChIKeyPOFGHONMUFCHCO-UHFFFAOYSA-N
XLogP4.59
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 54.59
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-(4-Fluorocyclohexyl)-4,5-dimethyl-1,2,4-triazole
CID 142265865
3-(Bromomethyl)-4-cyclopropyl-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
CID 81934619
3-(Bromomethyl)-4-cyclopropyl-5-(4,4-difluorocyclohexyl)-1,2,4-triazole
CID 81934656
3-(Bromomethyl)-4-cyclopropyl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
CID 81934698
3-(Bromomethyl)-4-tert-butyl-5-(4,4-difluorocyclohexyl)-1,2,4-triazole
CID 81934742
3-(Bromomethyl)-4-ethyl-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
CID 81934791
3-(Bromomethyl)-5-(4,4-difluorocyclohexyl)-4-ethyl-1,2,4-triazole
CID 81934852
3-(4,4-Difluorocyclohexyl)-4-propyl-1,2,4-triazole
CID 81934893
3-(Bromomethyl)-4-ethyl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
CID 81934897
3-(Bromomethyl)-4-propyl-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
CID 81934946
3-(Bromomethyl)-5-(4,4-difluorocyclohexyl)-4-propyl-1,2,4-triazole
CID 81934992
3-(Bromomethyl)-4-propyl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
CID 81935038

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-propan-2-yl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-propan-2-yl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole (CID 104622997) is 3-(bromomethyl)-4-propan-2-yl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-propan-2-yl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-propan-2-yl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole is CC(C)n1c(CBr)nnc1C1CCCCC1C(F)(F)F.
What is the InChIKey of 3-(bromomethyl)-4-propan-2-yl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole?
The InChIKey is POFGHONMUFCHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrF3N3/c1-8(2)20-11(7-14)18-19-12(20)9-5-3-4-6-10(9)13(15,16)17/h8-10H,3-7H2,1-2H3.
What are the key properties of 3-(bromomethyl)-4-propan-2-yl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole?
3-(bromomethyl)-4-propan-2-yl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole has a molecular weight of 354.21 g/mol, XLogP of 4.59, 3 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-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole is sourced from PubChem (CID 104622997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).