1-(2,2-difluoroethyl)-3-(2-methoxy-3-methylphenyl)-1,2,4-triazole

C12H13F2N3O — CID 118462781

IUPAC1-(2,2-difluoroethyl)-3-(2-methoxy-3-methylphenyl)-1,2,4-triazole
SMILESCOc1c(C)cccc1-c1ncn(CC(F)F)n1
InChIInChI=1S/C12H13F2N3O/c1-8-4-3-5-9(11(8)18-2)12-15-7-17(16-12)6-10(13)14/h3-5,7,10H,6H2,1-2H3
InChIKeyWEWKPSLZOYFLOQ-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.53
Rot. Bonds4

About 1-(2,2-difluoroethyl)-3-(2-methoxy-3-methylphenyl)-1,2,4-triazole

1-(2,2-difluoroethyl)-3-(2-methoxy-3-methylphenyl)-1,2,4-triazole (PubChem CID 118462781) has the molecular formula C12H13F2N3O and a molecular weight of 253.25 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-(2-methoxy-3-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-(2-methoxy-3-methylphenyl)-1,2,4-triazole
PubChem CID118462781
Molecular FormulaC12H13F2N3O
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name1-(2,2-difluoroethyl)-3-(2-methoxy-3-methylphenyl)-1,2,4-triazole
SMILESCOc1c(C)cccc1-c1ncn(CC(F)F)n1
InChIInChI=1S/C12H13F2N3O/c1-8-4-3-5-9(11(8)18-2)12-15-7-17(16-12)6-10(13)14/h3-5,7,10H,6H2,1-2H3
InChIKeyWEWKPSLZOYFLOQ-UHFFFAOYSA-N
XLogP2.53
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-(2-methoxy-3-methylphenyl)-1,2,4-triazole?
The IUPAC name of 1-(2,2-difluoroethyl)-3-(2-methoxy-3-methylphenyl)-1,2,4-triazole (CID 118462781) is 1-(2,2-difluoroethyl)-3-(2-methoxy-3-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-(2-methoxy-3-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-(2-methoxy-3-methylphenyl)-1,2,4-triazole is COc1c(C)cccc1-c1ncn(CC(F)F)n1.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-(2-methoxy-3-methylphenyl)-1,2,4-triazole?
The InChIKey is WEWKPSLZOYFLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O/c1-8-4-3-5-9(11(8)18-2)12-15-7-17(16-12)6-10(13)14/h3-5,7,10H,6H2,1-2H3.
What are the key properties of 1-(2,2-difluoroethyl)-3-(2-methoxy-3-methylphenyl)-1,2,4-triazole?
1-(2,2-difluoroethyl)-3-(2-methoxy-3-methylphenyl)-1,2,4-triazole has a molecular weight of 253.25 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-(2-methoxy-3-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 118462781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).