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

C7H2F6N6O — CID 91161392

IUPAC[5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]-(triazol-1-yl)methanone
SMILESO=C(n1ccnn1)n1nnc(C(F)(F)C(F)(F)F)c1F
InChIInChI=1S/C7H2F6N6O/c8-4-3(6(9,10)7(11,12)13)15-17-19(4)5(20)18-2-1-14-16-18/h1-2H
InChIKeyRPOFROGIGHDVDI-UHFFFAOYSA-N
MW300.12 g/mol
LogP1.18
Rot. Bonds1

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

[5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]-(triazol-1-yl)methanone (PubChem CID 91161392) has the molecular formula C7H2F6N6O and a molecular weight of 300.12 g/mol. Its IUPAC name is [5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]-(triazol-1-yl)methanone.

Molecular Properties

Compound Name[5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]-(triazol-1-yl)methanone
PubChem CID91161392
Molecular FormulaC7H2F6N6O
Molecular Weight300.12 g/mol
Exact Mass300.02
IUPAC Name[5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]-(triazol-1-yl)methanone
SMILESO=C(n1ccnn1)n1nnc(C(F)(F)C(F)(F)F)c1F
InChIInChI=1S/C7H2F6N6O/c8-4-3(6(9,10)7(11,12)13)15-17-19(4)5(20)18-2-1-14-16-18/h1-2H
InChIKeyRPOFROGIGHDVDI-UHFFFAOYSA-N
XLogP1.18
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.12
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]-(triazol-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4,5-ditert-butyltriazol-1-yl)-(triazol-1-yl)methanone
CID 91031356
(4-fluoro-5-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone
CID 90939039
(4-tert-butyl-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone
CID 91542287
(4-fluoro-5-phenyltriazol-1-yl)-(triazol-1-yl)methanone
CID 91204155
(5-benzyl-4-fluorotriazol-1-yl)-(triazol-1-yl)methanone
CID 90727013
(5-bromo-4-ethyltriazol-1-yl)-(triazol-1-yl)methanone
CID 91424998
(4,5-diphenyltriazol-1-yl)-(triazol-1-yl)methanone
CID 91155285
[4,5-bis(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone
CID 90997707
[5-chloro-4-(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone
CID 91594442
[4-(2-methylpropyl)-5-propyltriazol-1-yl]-(triazol-1-yl)methanone
CID 91188571
(5-benzyl-4-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone
CID 91052531
[5-(2-methylpropyl)-4-pentyltriazol-1-yl]-(triazol-1-yl)methanone
CID 91083864

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]-(triazol-1-yl)methanone?
The IUPAC name of [5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]-(triazol-1-yl)methanone (CID 91161392) is [5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]-(triazol-1-yl)methanone.
What is the SMILES notation for [5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]-(triazol-1-yl)methanone?
The canonical SMILES for [5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]-(triazol-1-yl)methanone is O=C(n1ccnn1)n1nnc(C(F)(F)C(F)(F)F)c1F.
What is the InChIKey of [5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]-(triazol-1-yl)methanone?
The InChIKey is RPOFROGIGHDVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F6N6O/c8-4-3(6(9,10)7(11,12)13)15-17-19(4)5(20)18-2-1-14-16-18/h1-2H.
What are the key properties of [5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]-(triazol-1-yl)methanone?
[5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]-(triazol-1-yl)methanone has a molecular weight of 300.12 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]-(triazol-1-yl)methanone is sourced from PubChem (CID 91161392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).