5-[3-(1H-pyrazol-4-yl)propyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

C10H12F3N5 — CID 131941058

IUPAC5-[3-(1H-pyrazol-4-yl)propyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESFC(F)(F)Cn1ncnc1CCCc1cn[nH]c1
InChIInChI=1S/C10H12F3N5/c11-10(12,13)6-18-9(14-7-17-18)3-1-2-8-4-15-16-5-8/h4-5,7H,1-3,6H2,(H,15,16)
InChIKeySHLRIYIJCAXPCI-UHFFFAOYSA-N
MW259.23 g/mol
LogP1.74
Rot. Bonds5

About 5-[3-(1H-pyrazol-4-yl)propyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

5-[3-(1H-pyrazol-4-yl)propyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 131941058) has the molecular formula C10H12F3N5 and a molecular weight of 259.23 g/mol. Its IUPAC name is 5-[3-(1H-pyrazol-4-yl)propyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-[3-(1H-pyrazol-4-yl)propyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID131941058
Molecular FormulaC10H12F3N5
Molecular Weight259.23 g/mol
Exact Mass259.10
IUPAC Name5-[3-(1H-pyrazol-4-yl)propyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESFC(F)(F)Cn1ncnc1CCCc1cn[nH]c1
InChIInChI=1S/C10H12F3N5/c11-10(12,13)6-18-9(14-7-17-18)3-1-2-8-4-15-16-5-8/h4-5,7H,1-3,6H2,(H,15,16)
InChIKeySHLRIYIJCAXPCI-UHFFFAOYSA-N
XLogP1.74
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1H-pyrazol-4-yl)propyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 5-[3-(1H-pyrazol-4-yl)propyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 131941058) is 5-[3-(1H-pyrazol-4-yl)propyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 5-[3-(1H-pyrazol-4-yl)propyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 5-[3-(1H-pyrazol-4-yl)propyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is FC(F)(F)Cn1ncnc1CCCc1cn[nH]c1.
What is the InChIKey of 5-[3-(1H-pyrazol-4-yl)propyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is SHLRIYIJCAXPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5/c11-10(12,13)6-18-9(14-7-17-18)3-1-2-8-4-15-16-5-8/h4-5,7H,1-3,6H2,(H,15,16).
What are the key properties of 5-[3-(1H-pyrazol-4-yl)propyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
5-[3-(1H-pyrazol-4-yl)propyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 259.23 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1H-pyrazol-4-yl)propyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 131941058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).