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

C11H12F3N5O2 — CID 103115185

IUPAC5-(1-methylpyrazol-4-yl)-1-(4,4,4-trifluorobutyl)triazole-4-carboxylic acid
SMILESCn1cc(-c2c(C(=O)O)nnn2CCCC(F)(F)F)cn1
InChIInChI=1S/C11H12F3N5O2/c1-18-6-7(5-15-18)9-8(10(20)21)16-17-19(9)4-2-3-11(12,13)14/h5-6H,2-4H2,1H3,(H,20,21)
InChIKeyFCPNMUCWCHVIFN-UHFFFAOYSA-N
MW303.24 g/mol
LogP1.72
Rot. Bonds5

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

5-(1-methylpyrazol-4-yl)-1-(4,4,4-trifluorobutyl)triazole-4-carboxylic acid (PubChem CID 103115185) has the molecular formula C11H12F3N5O2 and a molecular weight of 303.24 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-1-(4,4,4-trifluorobutyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-1-(4,4,4-trifluorobutyl)triazole-4-carboxylic acid
PubChem CID103115185
Molecular FormulaC11H12F3N5O2
Molecular Weight303.24 g/mol
Exact Mass303.09
IUPAC Name5-(1-methylpyrazol-4-yl)-1-(4,4,4-trifluorobutyl)triazole-4-carboxylic acid
SMILESCn1cc(-c2c(C(=O)O)nnn2CCCC(F)(F)F)cn1
InChIInChI=1S/C11H12F3N5O2/c1-18-6-7(5-15-18)9-8(10(20)21)16-17-19(9)4-2-3-11(12,13)14/h5-6H,2-4H2,1H3,(H,20,21)
InChIKeyFCPNMUCWCHVIFN-UHFFFAOYSA-N
XLogP1.72
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 51.72
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-(4,4,4-trifluorobutyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-1-(4,4,4-trifluorobutyl)triazole-4-carboxylic acid (CID 103115185) is 5-(1-methylpyrazol-4-yl)-1-(4,4,4-trifluorobutyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-1-(4,4,4-trifluorobutyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-1-(4,4,4-trifluorobutyl)triazole-4-carboxylic acid is Cn1cc(-c2c(C(=O)O)nnn2CCCC(F)(F)F)cn1.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-1-(4,4,4-trifluorobutyl)triazole-4-carboxylic acid?
The InChIKey is FCPNMUCWCHVIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5O2/c1-18-6-7(5-15-18)9-8(10(20)21)16-17-19(9)4-2-3-11(12,13)14/h5-6H,2-4H2,1H3,(H,20,21).
What are the key properties of 5-(1-methylpyrazol-4-yl)-1-(4,4,4-trifluorobutyl)triazole-4-carboxylic acid?
5-(1-methylpyrazol-4-yl)-1-(4,4,4-trifluorobutyl)triazole-4-carboxylic acid has a molecular weight of 303.24 g/mol, XLogP of 1.72, 5 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-(4,4,4-trifluorobutyl)triazole-4-carboxylic acid is sourced from PubChem (CID 103115185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).