1-[4-(difluoromethoxy)phenyl]-5-propan-2-yltriazole-4-carboxylic acid

C13H13F2N3O3 — CID 43328692

IUPAC1-[4-(difluoromethoxy)phenyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H13F2N3O3/c1-7(2)11-10(12(19)20)16-17-18(11)8-3-5-9(6-4-8)21-13(14)15/h3-7,13H,1-2H3,(H,19,20)
InChIKeyDRXYXHNHVHXHSN-UHFFFAOYSA-N
MW297.26 g/mol
LogP2.69
Rot. Bonds5

About 1-[4-(difluoromethoxy)phenyl]-5-propan-2-yltriazole-4-carboxylic acid

1-[4-(difluoromethoxy)phenyl]-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 43328692) has the molecular formula C13H13F2N3O3 and a molecular weight of 297.26 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID43328692
Molecular FormulaC13H13F2N3O3
Molecular Weight297.26 g/mol
Exact Mass297.09
IUPAC Name1-[4-(difluoromethoxy)phenyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H13F2N3O3/c1-7(2)11-10(12(19)20)16-17-18(11)8-3-5-9(6-4-8)21-13(14)15/h3-7,13H,1-2H3,(H,19,20)
InChIKeyDRXYXHNHVHXHSN-UHFFFAOYSA-N
XLogP2.69
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 52.69
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-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-5-propan-2-yltriazole-4-carboxylic acid (CID 43328692) is 1-[4-(difluoromethoxy)phenyl]-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-5-propan-2-yltriazole-4-carboxylic acid is CC(C)c1c(C(=O)O)nnn1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is DRXYXHNHVHXHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O3/c1-7(2)11-10(12(19)20)16-17-18(11)8-3-5-9(6-4-8)21-13(14)15/h3-7,13H,1-2H3,(H,19,20).
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-5-propan-2-yltriazole-4-carboxylic acid?
1-[4-(difluoromethoxy)phenyl]-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 297.26 g/mol, XLogP of 2.69, 5 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-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 43328692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).