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

C7H2F5N7O3 — CID 91558536

IUPAC[5-nitro-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)c1[N+](=O)[O-]
InChIInChI=1S/C7H2F5N7O3/c8-6(9,7(10,11)12)3-4(19(21)22)18(16-14-3)5(20)17-2-1-13-15-17/h1-2H
InChIKeyAKLXQQFGXOMRKM-UHFFFAOYSA-N
MW327.13 g/mol
LogP0.95
Rot. Bonds2

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

[5-nitro-4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]-(triazol-1-yl)methanone (PubChem CID 91558536) has the molecular formula C7H2F5N7O3 and a molecular weight of 327.13 g/mol. Its IUPAC name is [5-nitro-4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]-(triazol-1-yl)methanone.

Molecular Properties

Compound Name[5-nitro-4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]-(triazol-1-yl)methanone
PubChem CID91558536
Molecular FormulaC7H2F5N7O3
Molecular Weight327.13 g/mol
Exact Mass327.01
IUPAC Name[5-nitro-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)c1[N+](=O)[O-]
InChIInChI=1S/C7H2F5N7O3/c8-6(9,7(10,11)12)3-4(19(21)22)18(16-14-3)5(20)17-2-1-13-15-17/h1-2H
InChIKeyAKLXQQFGXOMRKM-UHFFFAOYSA-N
XLogP0.95
TPSA121.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [5-nitro-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

CID 90882820
CID 90882820
CID 91094981
CID 91094981
CID 91106239
CID 91106239
CID 90742752
CID 90742752
CID 90951093
CID 90951093
CID 91082013
CID 91082013
CID 91107134
CID 91107134
CID 91242925
CID 91242925
CID 91263671
CID 91263671
CID 91283422
CID 91283422
CID 91321722
CID 91321722
CID 91404386
CID 91404386

Frequently Asked Questions

What is the IUPAC name of [5-nitro-4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]-(triazol-1-yl)methanone?
The IUPAC name of [5-nitro-4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]-(triazol-1-yl)methanone (CID 91558536) is [5-nitro-4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]-(triazol-1-yl)methanone.
What is the SMILES notation for [5-nitro-4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]-(triazol-1-yl)methanone?
The canonical SMILES for [5-nitro-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)c1[N+](=O)[O-].
What is the InChIKey of [5-nitro-4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]-(triazol-1-yl)methanone?
The InChIKey is AKLXQQFGXOMRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F5N7O3/c8-6(9,7(10,11)12)3-4(19(21)22)18(16-14-3)5(20)17-2-1-13-15-17/h1-2H.
What are the key properties of [5-nitro-4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]-(triazol-1-yl)methanone?
[5-nitro-4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]-(triazol-1-yl)methanone has a molecular weight of 327.13 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-nitro-4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]-(triazol-1-yl)methanone is sourced from PubChem (CID 91558536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).