3-(chloromethyl)-4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole

C9H13ClF3N3O2 — CID 103213676

IUPAC3-(chloromethyl)-4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
SMILESCOCCn1c(CCl)nnc1COCC(F)(F)F
InChIInChI=1S/C9H13ClF3N3O2/c1-17-3-2-16-7(4-10)14-15-8(16)5-18-6-9(11,12)13/h2-6H2,1H3
InChIKeyRWIRMOIEOAYIIH-UHFFFAOYSA-N
MW287.67 g/mol
LogP1.74
Rot. Bonds7

About 3-(chloromethyl)-4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole

3-(chloromethyl)-4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole (PubChem CID 103213676) has the molecular formula C9H13ClF3N3O2 and a molecular weight of 287.67 g/mol. Its IUPAC name is 3-(chloromethyl)-4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
PubChem CID103213676
Molecular FormulaC9H13ClF3N3O2
Molecular Weight287.67 g/mol
Exact Mass287.06
IUPAC Name3-(chloromethyl)-4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
SMILESCOCCn1c(CCl)nnc1COCC(F)(F)F
InChIInChI=1S/C9H13ClF3N3O2/c1-17-3-2-16-7(4-10)14-15-8(16)5-18-6-9(11,12)13/h2-6H2,1H3
InChIKeyRWIRMOIEOAYIIH-UHFFFAOYSA-N
XLogP1.74
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.67
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-(chloromethyl)-4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-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

[5-(Difluoromethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 115395995
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-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 65618906
3-(Chloromethyl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 81666501
[4-(2-Methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]methanol
CID 103213631
[4-Propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]methanol
CID 103213633
[4-Ethyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]methanol
CID 103213639
[4-Methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]methanol
CID 103213644

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole (CID 103213676) is 3-(chloromethyl)-4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole is COCCn1c(CCl)nnc1COCC(F)(F)F.
What is the InChIKey of 3-(chloromethyl)-4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole?
The InChIKey is RWIRMOIEOAYIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF3N3O2/c1-17-3-2-16-7(4-10)14-15-8(16)5-18-6-9(11,12)13/h2-6H2,1H3.
What are the key properties of 3-(chloromethyl)-4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole?
3-(chloromethyl)-4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole has a molecular weight of 287.67 g/mol, XLogP of 1.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole is sourced from PubChem (CID 103213676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).