5-(difluoromethyl)-1-methyltriazole-4-carboxylic acid

C5H5F2N3O2 — CID 71757344

IUPAC5-(difluoromethyl)-1-methyltriazole-4-carboxylic acid
SMILESCn1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C5H5F2N3O2/c1-10-3(4(6)7)2(5(11)12)8-9-10/h4H,1H3,(H,11,12)
InChIKeyRMZYHRQIGZSXQM-UHFFFAOYSA-N
MW177.11 g/mol
LogP0.45
Rot. Bonds2

About 5-(difluoromethyl)-1-methyltriazole-4-carboxylic acid

5-(difluoromethyl)-1-methyltriazole-4-carboxylic acid (PubChem CID 71757344) has the molecular formula C5H5F2N3O2 and a molecular weight of 177.11 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-1-methyltriazole-4-carboxylic acid
PubChem CID71757344
Molecular FormulaC5H5F2N3O2
Molecular Weight177.11 g/mol
Exact Mass177.03
IUPAC Name5-(difluoromethyl)-1-methyltriazole-4-carboxylic acid
SMILESCn1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C5H5F2N3O2/c1-10-3(4(6)7)2(5(11)12)8-9-10/h4H,1H3,(H,11,12)
InChIKeyRMZYHRQIGZSXQM-UHFFFAOYSA-N
XLogP0.45
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.11
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-methyltriazole-4-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-1-methyltriazole-4-carboxylic acid (CID 71757344) is 5-(difluoromethyl)-1-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-1-methyltriazole-4-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-1-methyltriazole-4-carboxylic acid is Cn1nnc(C(=O)O)c1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-1-methyltriazole-4-carboxylic acid?
The InChIKey is RMZYHRQIGZSXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F2N3O2/c1-10-3(4(6)7)2(5(11)12)8-9-10/h4H,1H3,(H,11,12).
What are the key properties of 5-(difluoromethyl)-1-methyltriazole-4-carboxylic acid?
5-(difluoromethyl)-1-methyltriazole-4-carboxylic acid has a molecular weight of 177.11 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 71757344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).