7-iodo-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

C6H6F3IN4 — CID 126693102

IUPAC7-iodo-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESFC(F)(F)c1nnc2n1CCN(I)C2
InChIInChI=1S/C6H6F3IN4/c7-6(8,9)5-12-11-4-3-13(10)1-2-14(4)5/h1-3H2
InChIKeyDMTOFAJISZJBDS-UHFFFAOYSA-N
MW318.04 g/mol
LogP1.46
Rot. Bonds

About 7-iodo-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

7-iodo-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 126693102) has the molecular formula C6H6F3IN4 and a molecular weight of 318.04 g/mol. Its IUPAC name is 7-iodo-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name7-iodo-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID126693102
Molecular FormulaC6H6F3IN4
Molecular Weight318.04 g/mol
Exact Mass317.96
IUPAC Name7-iodo-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESFC(F)(F)c1nnc2n1CCN(I)C2
InChIInChI=1S/C6H6F3IN4/c7-6(8,9)5-12-11-4-3-13(10)1-2-14(4)5/h1-3H2
InChIKeyDMTOFAJISZJBDS-UHFFFAOYSA-N
XLogP1.46
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.04
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-iodo-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 7-iodo-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 126693102) is 7-iodo-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 7-iodo-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 7-iodo-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is FC(F)(F)c1nnc2n1CCN(I)C2.
What is the InChIKey of 7-iodo-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is DMTOFAJISZJBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3IN4/c7-6(8,9)5-12-11-4-3-13(10)1-2-14(4)5/h1-3H2.
What are the key properties of 7-iodo-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
7-iodo-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 318.04 g/mol, XLogP of 1.46, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 126693102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).