5-(2-chloro-4-fluorophenyl)-3-(ethoxymethyl)-1-methyl-1,2,4-triazole

C12H13ClFN3O — CID 72864286

IUPAC5-(2-chloro-4-fluorophenyl)-3-(ethoxymethyl)-1-methyl-1,2,4-triazole
SMILESCCOCc1nc(-c2ccc(F)cc2Cl)n(C)n1
InChIInChI=1S/C12H13ClFN3O/c1-3-18-7-11-15-12(17(2)16-11)9-5-4-8(14)6-10(9)13/h4-6H,3,7H2,1-2H3
InChIKeyLHXZLRSHEDKIMT-UHFFFAOYSA-N
MW269.71 g/mol
LogP2.81
Rot. Bonds4

About 5-(2-chloro-4-fluorophenyl)-3-(ethoxymethyl)-1-methyl-1,2,4-triazole

5-(2-chloro-4-fluorophenyl)-3-(ethoxymethyl)-1-methyl-1,2,4-triazole (PubChem CID 72864286) has the molecular formula C12H13ClFN3O and a molecular weight of 269.71 g/mol. Its IUPAC name is 5-(2-chloro-4-fluorophenyl)-3-(ethoxymethyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-(2-chloro-4-fluorophenyl)-3-(ethoxymethyl)-1-methyl-1,2,4-triazole
PubChem CID72864286
Molecular FormulaC12H13ClFN3O
Molecular Weight269.71 g/mol
Exact Mass269.07
IUPAC Name5-(2-chloro-4-fluorophenyl)-3-(ethoxymethyl)-1-methyl-1,2,4-triazole
SMILESCCOCc1nc(-c2ccc(F)cc2Cl)n(C)n1
InChIInChI=1S/C12H13ClFN3O/c1-3-18-7-11-15-12(17(2)16-11)9-5-4-8(14)6-10(9)13/h4-6H,3,7H2,1-2H3
InChIKeyLHXZLRSHEDKIMT-UHFFFAOYSA-N
XLogP2.81
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-fluorophenyl)-3-(ethoxymethyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 5-(2-chloro-4-fluorophenyl)-3-(ethoxymethyl)-1-methyl-1,2,4-triazole (CID 72864286) is 5-(2-chloro-4-fluorophenyl)-3-(ethoxymethyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-(2-chloro-4-fluorophenyl)-3-(ethoxymethyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-(2-chloro-4-fluorophenyl)-3-(ethoxymethyl)-1-methyl-1,2,4-triazole is CCOCc1nc(-c2ccc(F)cc2Cl)n(C)n1.
What is the InChIKey of 5-(2-chloro-4-fluorophenyl)-3-(ethoxymethyl)-1-methyl-1,2,4-triazole?
The InChIKey is LHXZLRSHEDKIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O/c1-3-18-7-11-15-12(17(2)16-11)9-5-4-8(14)6-10(9)13/h4-6H,3,7H2,1-2H3.
What are the key properties of 5-(2-chloro-4-fluorophenyl)-3-(ethoxymethyl)-1-methyl-1,2,4-triazole?
5-(2-chloro-4-fluorophenyl)-3-(ethoxymethyl)-1-methyl-1,2,4-triazole has a molecular weight of 269.71 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-fluorophenyl)-3-(ethoxymethyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 72864286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).