3-(bromomethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole

C10H16BrF2N3O — CID 103213701

IUPAC3-(bromomethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1c(CBr)nnc1CCOCC(F)F
InChIInChI=1S/C10H16BrF2N3O/c1-7(2)16-9(14-15-10(16)5-11)3-4-17-6-8(12)13/h7-8H,3-6H2,1-2H3
InChIKeyLPONVXQUWPWRBL-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.58
Rot. Bonds7

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

3-(bromomethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole (PubChem CID 103213701) has the molecular formula C10H16BrF2N3O and a molecular weight of 312.16 g/mol. Its IUPAC name is 3-(bromomethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole
PubChem CID103213701
Molecular FormulaC10H16BrF2N3O
Molecular Weight312.16 g/mol
Exact Mass311.04
IUPAC Name3-(bromomethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1c(CBr)nnc1CCOCC(F)F
InChIInChI=1S/C10H16BrF2N3O/c1-7(2)16-9(14-15-10(16)5-11)3-4-17-6-8(12)13/h7-8H,3-6H2,1-2H3
InChIKeyLPONVXQUWPWRBL-UHFFFAOYSA-N
XLogP2.58
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.58
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-Propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
CID 103213632
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
4-Tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole
CID 103213660
4-Ethyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213662
3-[2-(2,2-Difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole
CID 103213663
4-Propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213665
3-[2-(2,2-Difluoroethoxy)ethyl]-4-propyl-1,2,4-triazole
CID 103213666
4-(2-Methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213671
3-[2-(2,2-Difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 103213672

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole (CID 103213701) is 3-(bromomethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole is CC(C)n1c(CBr)nnc1CCOCC(F)F.
What is the InChIKey of 3-(bromomethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole?
The InChIKey is LPONVXQUWPWRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrF2N3O/c1-7(2)16-9(14-15-10(16)5-11)3-4-17-6-8(12)13/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-(bromomethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole?
3-(bromomethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole has a molecular weight of 312.16 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 103213701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).