8-(1-methylpyrazol-4-yl)-3-(1,1,2,2-tetrafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

C11H12F4N6 — CID 102792195

IUPAC8-(1-methylpyrazol-4-yl)-3-(1,1,2,2-tetrafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCn1cc(C2NCCn3c2nnc3C(F)(F)C(F)F)cn1
InChIInChI=1S/C11H12F4N6/c1-20-5-6(4-17-20)7-8-18-19-10(11(14,15)9(12)13)21(8)3-2-16-7/h4-5,7,9,16H,2-3H2,1H3
InChIKeyCHOKGCQIUMIYIB-UHFFFAOYSA-N
MW304.25 g/mol
LogP1.06
Rot. Bonds3

About 8-(1-methylpyrazol-4-yl)-3-(1,1,2,2-tetrafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

8-(1-methylpyrazol-4-yl)-3-(1,1,2,2-tetrafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 102792195) has the molecular formula C11H12F4N6 and a molecular weight of 304.25 g/mol. Its IUPAC name is 8-(1-methylpyrazol-4-yl)-3-(1,1,2,2-tetrafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name8-(1-methylpyrazol-4-yl)-3-(1,1,2,2-tetrafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID102792195
Molecular FormulaC11H12F4N6
Molecular Weight304.25 g/mol
Exact Mass304.11
IUPAC Name8-(1-methylpyrazol-4-yl)-3-(1,1,2,2-tetrafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCn1cc(C2NCCn3c2nnc3C(F)(F)C(F)F)cn1
InChIInChI=1S/C11H12F4N6/c1-20-5-6(4-17-20)7-8-18-19-10(11(14,15)9(12)13)21(8)3-2-16-7/h4-5,7,9,16H,2-3H2,1H3
InChIKeyCHOKGCQIUMIYIB-UHFFFAOYSA-N
XLogP1.06
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(1-methylpyrazol-4-yl)-3-(1,1,2,2-tetrafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 8-(1-methylpyrazol-4-yl)-3-(1,1,2,2-tetrafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (CID 102792195) is 8-(1-methylpyrazol-4-yl)-3-(1,1,2,2-tetrafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 8-(1-methylpyrazol-4-yl)-3-(1,1,2,2-tetrafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 8-(1-methylpyrazol-4-yl)-3-(1,1,2,2-tetrafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is Cn1cc(C2NCCn3c2nnc3C(F)(F)C(F)F)cn1.
What is the InChIKey of 8-(1-methylpyrazol-4-yl)-3-(1,1,2,2-tetrafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is CHOKGCQIUMIYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4N6/c1-20-5-6(4-17-20)7-8-18-19-10(11(14,15)9(12)13)21(8)3-2-16-7/h4-5,7,9,16H,2-3H2,1H3.
What are the key properties of 8-(1-methylpyrazol-4-yl)-3-(1,1,2,2-tetrafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
8-(1-methylpyrazol-4-yl)-3-(1,1,2,2-tetrafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 304.25 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-methylpyrazol-4-yl)-3-(1,1,2,2-tetrafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 102792195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).