1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxylic acid

C11H9F2N3O3 — CID 43145918

IUPAC1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C11H9F2N3O3/c1-6-9(10(17)18)14-15-16(6)7-2-4-8(5-3-7)19-11(12)13/h2-5,11H,1H3,(H,17,18)
InChIKeyGWJAQUCLJNJITA-UHFFFAOYSA-N
MW269.21 g/mol
LogP1.88
Rot. Bonds4

About 1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxylic acid

1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxylic acid (PubChem CID 43145918) has the molecular formula C11H9F2N3O3 and a molecular weight of 269.21 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxylic acid
PubChem CID43145918
Molecular FormulaC11H9F2N3O3
Molecular Weight269.21 g/mol
Exact Mass269.06
IUPAC Name1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C11H9F2N3O3/c1-6-9(10(17)18)14-15-16(6)7-2-4-8(5-3-7)19-11(12)13/h2-5,11H,1H3,(H,17,18)
InChIKeyGWJAQUCLJNJITA-UHFFFAOYSA-N
XLogP1.88
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxylic acid (CID 43145918) is 1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxylic acid?
The InChIKey is GWJAQUCLJNJITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O3/c1-6-9(10(17)18)14-15-16(6)7-2-4-8(5-3-7)19-11(12)13/h2-5,11H,1H3,(H,17,18).
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxylic acid?
1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxylic acid has a molecular weight of 269.21 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 43145918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).