1-[3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione

C17H15ClF3N7O2S — CID 25405100

IUPAC1-[3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCSc1nnc3c(Cl)cc(C(F)(F)F)cn13)c(=O)n2C
InChIInChI=1S/C17H15ClF3N7O2S/c1-25-8-22-13-11(25)14(29)27(16(30)26(13)2)4-3-5-31-15-24-23-12-10(18)6-9(7-28(12)15)17(19,20)21/h6-8H,3-5H2,1-2H3
InChIKeyVIBGKNKSWYYMEV-UHFFFAOYSA-N
MW473.87 g/mol
LogP2.33
Rot. Bonds5

About 1-[3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione

1-[3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 25405100) has the molecular formula C17H15ClF3N7O2S and a molecular weight of 473.87 g/mol. Its IUPAC name is 1-[3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione
PubChem CID25405100
Molecular FormulaC17H15ClF3N7O2S
Molecular Weight473.87 g/mol
Exact Mass473.06
IUPAC Name1-[3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCSc1nnc3c(Cl)cc(C(F)(F)F)cn13)c(=O)n2C
InChIInChI=1S/C17H15ClF3N7O2S/c1-25-8-22-13-11(25)14(29)27(16(30)26(13)2)4-3-5-31-15-24-23-12-10(18)6-9(7-28(12)15)17(19,20)21/h6-8H,3-5H2,1-2H3
InChIKeyVIBGKNKSWYYMEV-UHFFFAOYSA-N
XLogP2.33
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.87
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione with MolForge

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Related Compounds

1-[3-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione
CID 4838281
1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 52890870
1-[3-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione
CID 24519437
3,7-dimethyl-1-[3-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione
CID 30760065
1-[3-(4-bromophenyl)sulfanylpropyl]-3,7-dimethylpurine-2,6-dione
CID 7956698
4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylbutan-1-one
CID 52890871
3,7-dimethyl-1-[3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropyl]purine-2,6-dione
CID 30990672
8-chloro-3-[(4-propan-2-ylphenyl)methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 7870694
8-chloro-3-prop-2-enylsulfanyl-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 78766306
8-chloro-3-[(4-methylsulfanylphenyl)methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 18272926
3,7-dimethyl-1-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]purine-2,6-dione
CID 30705314
8-chloro-3-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 7870695

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione (CID 25405100) is 1-[3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione is Cn1cnc2c1c(=O)n(CCCSc1nnc3c(Cl)cc(C(F)(F)F)cn13)c(=O)n2C.
What is the InChIKey of 1-[3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is VIBGKNKSWYYMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N7O2S/c1-25-8-22-13-11(25)14(29)27(16(30)26(13)2)4-3-5-31-15-24-23-12-10(18)6-9(7-28(12)15)17(19,20)21/h6-8H,3-5H2,1-2H3.
What are the key properties of 1-[3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione?
1-[3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 473.87 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 25405100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).