3-[2-(difluoromethoxy)-3-methylphenyl]-1-methyl-1,2,4-triazole

C11H11F2N3O — CID 118473551

IUPAC3-[2-(difluoromethoxy)-3-methylphenyl]-1-methyl-1,2,4-triazole
SMILESCc1cccc(-c2ncn(C)n2)c1OC(F)F
InChIInChI=1S/C11H11F2N3O/c1-7-4-3-5-8(9(7)17-11(12)13)10-14-6-16(2)15-10/h3-6,11H,1-2H3
InChIKeyVRWSXRIRQQHQPZ-UHFFFAOYSA-N
MW239.23 g/mol
LogP2.39
Rot. Bonds3

About 3-[2-(difluoromethoxy)-3-methylphenyl]-1-methyl-1,2,4-triazole

3-[2-(difluoromethoxy)-3-methylphenyl]-1-methyl-1,2,4-triazole (PubChem CID 118473551) has the molecular formula C11H11F2N3O and a molecular weight of 239.23 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)-3-methylphenyl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)-3-methylphenyl]-1-methyl-1,2,4-triazole
PubChem CID118473551
Molecular FormulaC11H11F2N3O
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name3-[2-(difluoromethoxy)-3-methylphenyl]-1-methyl-1,2,4-triazole
SMILESCc1cccc(-c2ncn(C)n2)c1OC(F)F
InChIInChI=1S/C11H11F2N3O/c1-7-4-3-5-8(9(7)17-11(12)13)10-14-6-16(2)15-10/h3-6,11H,1-2H3
InChIKeyVRWSXRIRQQHQPZ-UHFFFAOYSA-N
XLogP2.39
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)-3-methylphenyl]-1-methyl-1,2,4-triazole?
The IUPAC name of 3-[2-(difluoromethoxy)-3-methylphenyl]-1-methyl-1,2,4-triazole (CID 118473551) is 3-[2-(difluoromethoxy)-3-methylphenyl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(difluoromethoxy)-3-methylphenyl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(difluoromethoxy)-3-methylphenyl]-1-methyl-1,2,4-triazole is Cc1cccc(-c2ncn(C)n2)c1OC(F)F.
What is the InChIKey of 3-[2-(difluoromethoxy)-3-methylphenyl]-1-methyl-1,2,4-triazole?
The InChIKey is VRWSXRIRQQHQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3O/c1-7-4-3-5-8(9(7)17-11(12)13)10-14-6-16(2)15-10/h3-6,11H,1-2H3.
What are the key properties of 3-[2-(difluoromethoxy)-3-methylphenyl]-1-methyl-1,2,4-triazole?
3-[2-(difluoromethoxy)-3-methylphenyl]-1-methyl-1,2,4-triazole has a molecular weight of 239.23 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)-3-methylphenyl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 118473551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).