2-(3,3-difluoropropyl)-5-methyl-1,2,4-triazole-3-carboxylic acid

C7H9F2N3O2 — CID 84672878

IUPAC2-(3,3-difluoropropyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCc1nc(C(=O)O)n(CCC(F)F)n1
InChIInChI=1S/C7H9F2N3O2/c1-4-10-6(7(13)14)12(11-4)3-2-5(8)9/h5H,2-3H2,1H3,(H,13,14)
InChIKeyGRETZPGFVMKGLQ-UHFFFAOYSA-N
MW205.16 g/mol
LogP0.94
Rot. Bonds4

About 2-(3,3-difluoropropyl)-5-methyl-1,2,4-triazole-3-carboxylic acid

2-(3,3-difluoropropyl)-5-methyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 84672878) has the molecular formula C7H9F2N3O2 and a molecular weight of 205.16 g/mol. Its IUPAC name is 2-(3,3-difluoropropyl)-5-methyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,3-difluoropropyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
PubChem CID84672878
Molecular FormulaC7H9F2N3O2
Molecular Weight205.16 g/mol
Exact Mass205.07
IUPAC Name2-(3,3-difluoropropyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCc1nc(C(=O)O)n(CCC(F)F)n1
InChIInChI=1S/C7H9F2N3O2/c1-4-10-6(7(13)14)12(11-4)3-2-5(8)9/h5H,2-3H2,1H3,(H,13,14)
InChIKeyGRETZPGFVMKGLQ-UHFFFAOYSA-N
XLogP0.94
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.16
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropropyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 2-(3,3-difluoropropyl)-5-methyl-1,2,4-triazole-3-carboxylic acid (CID 84672878) is 2-(3,3-difluoropropyl)-5-methyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 2-(3,3-difluoropropyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 2-(3,3-difluoropropyl)-5-methyl-1,2,4-triazole-3-carboxylic acid is Cc1nc(C(=O)O)n(CCC(F)F)n1.
What is the InChIKey of 2-(3,3-difluoropropyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is GRETZPGFVMKGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3O2/c1-4-10-6(7(13)14)12(11-4)3-2-5(8)9/h5H,2-3H2,1H3,(H,13,14).
What are the key properties of 2-(3,3-difluoropropyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
2-(3,3-difluoropropyl)-5-methyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 205.16 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropropyl)-5-methyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 84672878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).