5-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid

C9H8F3N5O2 — CID 103115148

IUPAC5-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid
SMILESCn1cc(-c2c(C(=O)O)nnn2CC(F)(F)F)cn1
InChIInChI=1S/C9H8F3N5O2/c1-16-3-5(2-13-16)7-6(8(18)19)14-15-17(7)4-9(10,11)12/h2-3H,4H2,1H3,(H,18,19)
InChIKeyOTZOSSZTQHQQCM-UHFFFAOYSA-N
MW275.19 g/mol
LogP0.94
Rot. Bonds3

About 5-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid

5-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid (PubChem CID 103115148) has the molecular formula C9H8F3N5O2 and a molecular weight of 275.19 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid
PubChem CID103115148
Molecular FormulaC9H8F3N5O2
Molecular Weight275.19 g/mol
Exact Mass275.06
IUPAC Name5-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid
SMILESCn1cc(-c2c(C(=O)O)nnn2CC(F)(F)F)cn1
InChIInChI=1S/C9H8F3N5O2/c1-16-3-5(2-13-16)7-6(8(18)19)14-15-17(7)4-9(10,11)12/h2-3H,4H2,1H3,(H,18,19)
InChIKeyOTZOSSZTQHQQCM-UHFFFAOYSA-N
XLogP0.94
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid (CID 103115148) is 5-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid is Cn1cc(-c2c(C(=O)O)nnn2CC(F)(F)F)cn1.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid?
The InChIKey is OTZOSSZTQHQQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N5O2/c1-16-3-5(2-13-16)7-6(8(18)19)14-15-17(7)4-9(10,11)12/h2-3H,4H2,1H3,(H,18,19).
What are the key properties of 5-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid?
5-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid has a molecular weight of 275.19 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 103115148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).