1-[4-(difluoromethoxy)phenyl]-4,5-dimethyltriazole

C11H11F2N3O — CID 177125130

IUPAC1-[4-(difluoromethoxy)phenyl]-4,5-dimethyltriazole
SMILESCc1nnn(-c2ccc(OC(F)F)cc2)c1C
InChIInChI=1S/C11H11F2N3O/c1-7-8(2)16(15-14-7)9-3-5-10(6-4-9)17-11(12)13/h3-6,11H,1-2H3
InChIKeyLTAGPFBULUJCIU-UHFFFAOYSA-N
MW239.23 g/mol
LogP2.49
Rot. Bonds3

About 1-[4-(difluoromethoxy)phenyl]-4,5-dimethyltriazole

1-[4-(difluoromethoxy)phenyl]-4,5-dimethyltriazole (PubChem CID 177125130) has the molecular formula C11H11F2N3O and a molecular weight of 239.23 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-4,5-dimethyltriazole.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-4,5-dimethyltriazole
PubChem CID177125130
Molecular FormulaC11H11F2N3O
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name1-[4-(difluoromethoxy)phenyl]-4,5-dimethyltriazole
SMILESCc1nnn(-c2ccc(OC(F)F)cc2)c1C
InChIInChI=1S/C11H11F2N3O/c1-7-8(2)16(15-14-7)9-3-5-10(6-4-9)17-11(12)13/h3-6,11H,1-2H3
InChIKeyLTAGPFBULUJCIU-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-4,5-dimethyltriazole?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-4,5-dimethyltriazole (CID 177125130) is 1-[4-(difluoromethoxy)phenyl]-4,5-dimethyltriazole.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-4,5-dimethyltriazole?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-4,5-dimethyltriazole is Cc1nnn(-c2ccc(OC(F)F)cc2)c1C.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-4,5-dimethyltriazole?
The InChIKey is LTAGPFBULUJCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3O/c1-7-8(2)16(15-14-7)9-3-5-10(6-4-9)17-11(12)13/h3-6,11H,1-2H3.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-4,5-dimethyltriazole?
1-[4-(difluoromethoxy)phenyl]-4,5-dimethyltriazole has a molecular weight of 239.23 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-4,5-dimethyltriazole is sourced from PubChem (CID 177125130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).