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

C12H13F5N6O — CID 87804434

IUPAC[5-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESCC(C)(C)Cc1nc(C(F)(F)C(F)(F)F)nn1C(=O)n1cncn1
InChIInChI=1S/C12H13F5N6O/c1-10(2,3)4-7-20-8(11(13,14)12(15,16)17)21-23(7)9(24)22-6-18-5-19-22/h5-6H,4H2,1-3H3
InChIKeyBWNUCGBHHBDMMG-UHFFFAOYSA-N
MW352.27 g/mol
LogP2.63
Rot. Bonds2

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

[5-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (PubChem CID 87804434) has the molecular formula C12H13F5N6O and a molecular weight of 352.27 g/mol. Its IUPAC name is [5-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name[5-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
PubChem CID87804434
Molecular FormulaC12H13F5N6O
Molecular Weight352.27 g/mol
Exact Mass352.11
IUPAC Name[5-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESCC(C)(C)Cc1nc(C(F)(F)C(F)(F)F)nn1C(=O)n1cncn1
InChIInChI=1S/C12H13F5N6O/c1-10(2,3)4-7-20-8(11(13,14)12(15,16)17)21-23(7)9(24)22-6-18-5-19-22/h5-6H,4H2,1-3H3
InChIKeyBWNUCGBHHBDMMG-UHFFFAOYSA-N
XLogP2.63
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-(2,2-dimethylpropyl)-3-(2-methylpropyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69385994
(3-tert-butyl-5-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69384464
[3-(2,2-dimethylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69382391
[5-benzyl-3-(1,1,2,2,2-pentachloroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69382464
[3-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69384200
(3-fluoro-5-hexyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69382461
[3-bromo-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69385740
(5-tert-butyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69382610
[5-(1,1,2,2,2-pentachloroethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69383278
5-(2-methylpropyl)-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile
CID 69381095
[5-(1,1,2,2,2-pentachloroethyl)-3-(trichloromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 87803275
[3-hexyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69382735

Frequently Asked Questions

What is the IUPAC name of [5-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of [5-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (CID 87804434) is [5-(2,2-dimethylpropyl)-3-(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 [5-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for [5-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is CC(C)(C)Cc1nc(C(F)(F)C(F)(F)F)nn1C(=O)n1cncn1.
What is the InChIKey of [5-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The InChIKey is BWNUCGBHHBDMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5N6O/c1-10(2,3)4-7-20-8(11(13,14)12(15,16)17)21-23(7)9(24)22-6-18-5-19-22/h5-6H,4H2,1-3H3.
What are the key properties of [5-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
[5-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone has a molecular weight of 352.27 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 87804434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).