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

C8H11ClF3N3O — CID 103213693

IUPAC3-(chloromethyl)-4-methyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
SMILESCn1c(CCl)nnc1CCOCC(F)(F)F
InChIInChI=1S/C8H11ClF3N3O/c1-15-6(13-14-7(15)4-9)2-3-16-5-8(10,11)12/h2-5H2,1H3
InChIKeyJKGFGHANBAVPHR-UHFFFAOYSA-N
MW257.64 g/mol
LogP1.68
Rot. Bonds5

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

3-(chloromethyl)-4-methyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole (PubChem CID 103213693) has the molecular formula C8H11ClF3N3O and a molecular weight of 257.64 g/mol. Its IUPAC name is 3-(chloromethyl)-4-methyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-methyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
PubChem CID103213693
Molecular FormulaC8H11ClF3N3O
Molecular Weight257.64 g/mol
Exact Mass257.05
IUPAC Name3-(chloromethyl)-4-methyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
SMILESCn1c(CCl)nnc1CCOCC(F)(F)F
InChIInChI=1S/C8H11ClF3N3O/c1-15-6(13-14-7(15)4-9)2-3-16-5-8(10,11)12/h2-5H2,1H3
InChIKeyJKGFGHANBAVPHR-UHFFFAOYSA-N
XLogP1.68
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.64
LogP ≤ 51.68
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

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
5-(Chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazole
CID 65617898
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-Methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213668
3-[2-(2,2-Difluoroethoxy)ethyl]-4-methyl-1,2,4-triazole
CID 103213669
3-(Chloromethyl)-4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
CID 103213676

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-methyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-methyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole (CID 103213693) is 3-(chloromethyl)-4-methyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-methyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-methyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole is Cn1c(CCl)nnc1CCOCC(F)(F)F.
What is the InChIKey of 3-(chloromethyl)-4-methyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The InChIKey is JKGFGHANBAVPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3N3O/c1-15-6(13-14-7(15)4-9)2-3-16-5-8(10,11)12/h2-5H2,1H3.
What are the key properties of 3-(chloromethyl)-4-methyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
3-(chloromethyl)-4-methyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole has a molecular weight of 257.64 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-methyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 103213693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).