1-(2,2-difluoroethyl)-5-methyltriazole-4-carboxylic acid

C6H7F2N3O2 — CID 62055759

IUPAC1-(2,2-difluoroethyl)-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CC(F)F
InChIInChI=1S/C6H7F2N3O2/c1-3-5(6(12)13)9-10-11(3)2-4(7)8/h4H,2H2,1H3,(H,12,13)
InChIKeyAWSWFLYSJXNPTO-UHFFFAOYSA-N
MW191.14 g/mol
LogP0.55
Rot. Bonds3

About 1-(2,2-difluoroethyl)-5-methyltriazole-4-carboxylic acid

1-(2,2-difluoroethyl)-5-methyltriazole-4-carboxylic acid (PubChem CID 62055759) has the molecular formula C6H7F2N3O2 and a molecular weight of 191.14 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-5-methyltriazole-4-carboxylic acid
PubChem CID62055759
Molecular FormulaC6H7F2N3O2
Molecular Weight191.14 g/mol
Exact Mass191.05
IUPAC Name1-(2,2-difluoroethyl)-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CC(F)F
InChIInChI=1S/C6H7F2N3O2/c1-3-5(6(12)13)9-10-11(3)2-4(7)8/h4H,2H2,1H3,(H,12,13)
InChIKeyAWSWFLYSJXNPTO-UHFFFAOYSA-N
XLogP0.55
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.14
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-(2,2-difluoroethyl)-5-methyltriazole-4-carboxylic acid (CID 62055759) is 1-(2,2-difluoroethyl)-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2,2-difluoroethyl)-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(2,2-difluoroethyl)-5-methyltriazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1CC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)-5-methyltriazole-4-carboxylic acid?
The InChIKey is AWSWFLYSJXNPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F2N3O2/c1-3-5(6(12)13)9-10-11(3)2-4(7)8/h4H,2H2,1H3,(H,12,13).
What are the key properties of 1-(2,2-difluoroethyl)-5-methyltriazole-4-carboxylic acid?
1-(2,2-difluoroethyl)-5-methyltriazole-4-carboxylic acid has a molecular weight of 191.14 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 62055759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).