[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone

C9H2F10N6O — CID 87803581

IUPAC[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESO=C(n1cncn1)n1nc(C(F)(F)C(F)(F)F)nc1C(F)(F)C(F)(F)F
InChIInChI=1S/C9H2F10N6O/c10-6(11,8(14,15)16)3-22-4(7(12,13)9(17,18)19)25(23-3)5(26)24-2-20-1-21-24/h1-2H
InChIKeyBSLMGNUFIJGQCH-UHFFFAOYSA-N
MW400.14 g/mol
LogP2.69
Rot. Bonds2

About [3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone

[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (PubChem CID 87803581) has the molecular formula C9H2F10N6O and a molecular weight of 400.14 g/mol. Its IUPAC name is [3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
PubChem CID87803581
Molecular FormulaC9H2F10N6O
Molecular Weight400.14 g/mol
Exact Mass400.01
IUPAC Name[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESO=C(n1cncn1)n1nc(C(F)(F)C(F)(F)F)nc1C(F)(F)C(F)(F)F
InChIInChI=1S/C9H2F10N6O/c10-6(11,8(14,15)16)3-22-4(7(12,13)9(17,18)19)25(23-3)5(26)24-2-20-1-21-24/h1-2H
InChIKeyBSLMGNUFIJGQCH-UHFFFAOYSA-N
XLogP2.69
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.14
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of [3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (CID 87803581) is [3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for [3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for [3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is O=C(n1cncn1)n1nc(C(F)(F)C(F)(F)F)nc1C(F)(F)C(F)(F)F.
What is the InChIKey of [3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The InChIKey is BSLMGNUFIJGQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2F10N6O/c10-6(11,8(14,15)16)3-22-4(7(12,13)9(17,18)19)25(23-3)5(26)24-2-20-1-21-24/h1-2H.
What are the key properties of [3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone has a molecular weight of 400.14 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 87803581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).