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

C10H9F5N6O — CID 87804682

IUPAC[5-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESCC(C)c1nc(C(F)(F)C(F)(F)F)n(C(=O)n2cncn2)n1
InChIInChI=1S/C10H9F5N6O/c1-5(2)6-18-7(9(11,12)10(13,14)15)21(19-6)8(22)20-4-16-3-17-20/h3-5H,1-2H3
InChIKeyXVRCQAUGJWELGJ-UHFFFAOYSA-N
MW324.21 g/mol
LogP2.16
Rot. Bonds2

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

[5-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (PubChem CID 87804682) has the molecular formula C10H9F5N6O and a molecular weight of 324.21 g/mol. Its IUPAC name is [5-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name[5-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
PubChem CID87804682
Molecular FormulaC10H9F5N6O
Molecular Weight324.21 g/mol
Exact Mass324.08
IUPAC Name[5-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESCC(C)c1nc(C(F)(F)C(F)(F)F)n(C(=O)n2cncn2)n1
InChIInChI=1S/C10H9F5N6O/c1-5(2)6-18-7(9(11,12)10(13,14)15)21(19-6)8(22)20-4-16-3-17-20/h3-5H,1-2H3
InChIKeyXVRCQAUGJWELGJ-UHFFFAOYSA-N
XLogP2.16
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 52.16
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 [5-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of [5-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (CID 87804682) is [5-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for [5-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for [5-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is CC(C)c1nc(C(F)(F)C(F)(F)F)n(C(=O)n2cncn2)n1.
What is the InChIKey of [5-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The InChIKey is XVRCQAUGJWELGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F5N6O/c1-5(2)6-18-7(9(11,12)10(13,14)15)21(19-6)8(22)20-4-16-3-17-20/h3-5H,1-2H3.
What are the key properties of [5-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
[5-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone has a molecular weight of 324.21 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 87804682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).