3-(chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole

C9H14ClF2N3O — CID 103213685

IUPAC3-(chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(CCl)nnc1CCOCC(F)F
InChIInChI=1S/C9H14ClF2N3O/c1-2-15-8(13-14-9(15)5-10)3-4-16-6-7(11)12/h7H,2-6H2,1H3
InChIKeyXIFMYQXPSFFEBC-UHFFFAOYSA-N
MW253.68 g/mol
LogP1.86
Rot. Bonds7

About 3-(chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole

3-(chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole (PubChem CID 103213685) has the molecular formula C9H14ClF2N3O and a molecular weight of 253.68 g/mol. Its IUPAC name is 3-(chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole
PubChem CID103213685
Molecular FormulaC9H14ClF2N3O
Molecular Weight253.68 g/mol
Exact Mass253.08
IUPAC Name3-(chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(CCl)nnc1CCOCC(F)F
InChIInChI=1S/C9H14ClF2N3O/c1-2-15-8(13-14-9(15)5-10)3-4-16-6-7(11)12/h7H,2-6H2,1H3
InChIKeyXIFMYQXPSFFEBC-UHFFFAOYSA-N
XLogP1.86
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 51.86
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'}

Analyze 3-(chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Tert-butyl-5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 55259354
3-Chloro-5-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 63827792
3-Chloro-5-propyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 63827793
3-Chloro-5-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 63827795
3-Chloro-5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 63827951
5-(Chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazole
CID 65617898
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-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

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole (CID 103213685) is 3-(chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole is CCn1c(CCl)nnc1CCOCC(F)F.
What is the InChIKey of 3-(chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole?
The InChIKey is XIFMYQXPSFFEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClF2N3O/c1-2-15-8(13-14-9(15)5-10)3-4-16-6-7(11)12/h7H,2-6H2,1H3.
What are the key properties of 3-(chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole?
3-(chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole has a molecular weight of 253.68 g/mol, XLogP of 1.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 103213685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).