5-(3,3,4,4,4-pentafluorobutyl)-3-(trideuteriomethyl)triazolo[4,5-d]pyrimidine-7-carboximidamide

C10H10F5N7 — CID 122616759

IUPAC5-(3,3,4,4,4-pentafluorobutyl)-3-(trideuteriomethyl)triazolo[4,5-d]pyrimidine-7-carboximidamide
SMILES[H]/N=C(\N)c1nc(CCC(F)(F)C(F)(F)F)nc2c1nnn2C([2H])([2H])[2H]
InChIInChI=1S/C10H10F5N7/c1-22-8-6(20-21-22)5(7(16)17)18-4(19-8)2-3-9(11,12)10(13,14)15/h2-3H2,1H3,(H3,16,17)/i1D3
InChIKeyLNUCJLJBTXCEOY-FIBGUPNXSA-N
MW326.25 g/mol
LogP1.17
Rot. Bonds5

About 5-(3,3,4,4,4-pentafluorobutyl)-3-(trideuteriomethyl)triazolo[4,5-d]pyrimidine-7-carboximidamide

5-(3,3,4,4,4-pentafluorobutyl)-3-(trideuteriomethyl)triazolo[4,5-d]pyrimidine-7-carboximidamide (PubChem CID 122616759) has the molecular formula C10H10F5N7 and a molecular weight of 326.25 g/mol. Its IUPAC name is 5-(3,3,4,4,4-pentafluorobutyl)-3-(trideuteriomethyl)triazolo[4,5-d]pyrimidine-7-carboximidamide.

Molecular Properties

Compound Name5-(3,3,4,4,4-pentafluorobutyl)-3-(trideuteriomethyl)triazolo[4,5-d]pyrimidine-7-carboximidamide
PubChem CID122616759
Molecular FormulaC10H10F5N7
Molecular Weight326.25 g/mol
Exact Mass326.11
IUPAC Name5-(3,3,4,4,4-pentafluorobutyl)-3-(trideuteriomethyl)triazolo[4,5-d]pyrimidine-7-carboximidamide
SMILES[H]/N=C(\N)c1nc(CCC(F)(F)C(F)(F)F)nc2c1nnn2C([2H])([2H])[2H]
InChIInChI=1S/C10H10F5N7/c1-22-8-6(20-21-22)5(7(16)17)18-4(19-8)2-3-9(11,12)10(13,14)15/h2-3H2,1H3,(H3,16,17)/i1D3
InChIKeyLNUCJLJBTXCEOY-FIBGUPNXSA-N
XLogP1.17
TPSA106.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 5-(3,3,4,4,4-pentafluorobutyl)-3-(trideuteriomethyl)triazolo[4,5-d]pyrimidine-7-carboximidamide 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

7-Methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidine
CID 6418165
3,7-dimethyl-3H-[1,2,3]triazolo[4,5-d]pyrimidine
CID 12372494
1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-amino-6-methyl-
CID 83681276
8,9-Dimethyl-2,6-bis(trifluoromethyl)purine
CID 24179086
1,3,5-Trimethyl-1h-pyrazolo[4,3-e][1,2,4]triazine
CID 129709559
9-Ethyl-6-(trifluoromethyl)-9h-purin-2-amine
CID 249120
2,6-Bis(difluoromethyl)-8,9-dimethylpurine
CID 102160311
9-Cycloheptyl-6-methyl-2-(trifluoromethyl)purin-8-amine
CID 69280059
9-Cyclopentyl-6-methyl-2-(trifluoromethyl)purin-8-amine
CID 69284223
2-Fluoro-6-methylpurin-9-amine
CID 118103546
3-Methyl-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine
CID 123865927
3-Cyclohexyl-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine
CID 139296016

Frequently Asked Questions

What is the IUPAC name of 5-(3,3,4,4,4-pentafluorobutyl)-3-(trideuteriomethyl)triazolo[4,5-d]pyrimidine-7-carboximidamide?
The IUPAC name of 5-(3,3,4,4,4-pentafluorobutyl)-3-(trideuteriomethyl)triazolo[4,5-d]pyrimidine-7-carboximidamide (CID 122616759) is 5-(3,3,4,4,4-pentafluorobutyl)-3-(trideuteriomethyl)triazolo[4,5-d]pyrimidine-7-carboximidamide.
What is the SMILES notation for 5-(3,3,4,4,4-pentafluorobutyl)-3-(trideuteriomethyl)triazolo[4,5-d]pyrimidine-7-carboximidamide?
The canonical SMILES for 5-(3,3,4,4,4-pentafluorobutyl)-3-(trideuteriomethyl)triazolo[4,5-d]pyrimidine-7-carboximidamide is [H]/N=C(\N)c1nc(CCC(F)(F)C(F)(F)F)nc2c1nnn2C([2H])([2H])[2H].
What is the InChIKey of 5-(3,3,4,4,4-pentafluorobutyl)-3-(trideuteriomethyl)triazolo[4,5-d]pyrimidine-7-carboximidamide?
The InChIKey is LNUCJLJBTXCEOY-FIBGUPNXSA-N. The full InChI is InChI=1S/C10H10F5N7/c1-22-8-6(20-21-22)5(7(16)17)18-4(19-8)2-3-9(11,12)10(13,14)15/h2-3H2,1H3,(H3,16,17)/i1D3.
What are the key properties of 5-(3,3,4,4,4-pentafluorobutyl)-3-(trideuteriomethyl)triazolo[4,5-d]pyrimidine-7-carboximidamide?
5-(3,3,4,4,4-pentafluorobutyl)-3-(trideuteriomethyl)triazolo[4,5-d]pyrimidine-7-carboximidamide has a molecular weight of 326.25 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3,4,4,4-pentafluorobutyl)-3-(trideuteriomethyl)triazolo[4,5-d]pyrimidine-7-carboximidamide is sourced from PubChem (CID 122616759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).