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

C9H13ClF3N3O — CID 103213679

IUPAC3-(chloromethyl)-4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
SMILESCC(C)n1c(CCl)nnc1COCC(F)(F)F
InChIInChI=1S/C9H13ClF3N3O/c1-6(2)16-7(3-10)14-15-8(16)4-17-5-9(11,12)13/h6H,3-5H2,1-2H3
InChIKeyGXZTVXCQBNMXKX-UHFFFAOYSA-N
MW271.67 g/mol
LogP2.68
Rot. Bonds5

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

3-(chloromethyl)-4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole (PubChem CID 103213679) has the molecular formula C9H13ClF3N3O and a molecular weight of 271.67 g/mol. Its IUPAC name is 3-(chloromethyl)-4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
PubChem CID103213679
Molecular FormulaC9H13ClF3N3O
Molecular Weight271.67 g/mol
Exact Mass271.07
IUPAC Name3-(chloromethyl)-4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
SMILESCC(C)n1c(CCl)nnc1COCC(F)(F)F
InChIInChI=1S/C9H13ClF3N3O/c1-6(2)16-7(3-10)14-15-8(16)4-17-5-9(11,12)13/h6H,3-5H2,1-2H3
InChIKeyGXZTVXCQBNMXKX-UHFFFAOYSA-N
XLogP2.68
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.67
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
3-Chloro-5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 63827951
3-(Chloromethyl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 81666501
[4-Propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]methanol
CID 103213633
4-Propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
CID 103213653
3-(Chloromethyl)-4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
CID 103213676
3-(Chloromethyl)-4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213677
3-(Chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole
CID 103213678
3-(Chloromethyl)-4-cyclopropyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole
CID 103213680

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole (CID 103213679) is 3-(chloromethyl)-4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole is CC(C)n1c(CCl)nnc1COCC(F)(F)F.
What is the InChIKey of 3-(chloromethyl)-4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole?
The InChIKey is GXZTVXCQBNMXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF3N3O/c1-6(2)16-7(3-10)14-15-8(16)4-17-5-9(11,12)13/h6H,3-5H2,1-2H3.
What are the key properties of 3-(chloromethyl)-4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole?
3-(chloromethyl)-4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole has a molecular weight of 271.67 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole is sourced from PubChem (CID 103213679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).