7-[(2-fluoro-2-iodo-1,3-benzodioxol-4-yl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine

C13H9FIN5O2S — CID 135266803

IUPAC7-[(2-fluoro-2-iodo-1,3-benzodioxol-4-yl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(SCc2cccc3c2OC(F)(I)O3)c2n[nH]nc2n1
InChIInChI=1S/C13H9FIN5O2S/c14-13(15)21-7-3-1-2-6(11(7)22-13)5-23-8-4-9(16)17-12-10(8)18-20-19-12/h1-4H,5H2,(H3,16,17,18,19,20)
InChIKeyPSVYVLKIQFAEOM-UHFFFAOYSA-N
MW445.22 g/mol
LogP3.01
Rot. Bonds3

About 7-[(2-fluoro-2-iodo-1,3-benzodioxol-4-yl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine

7-[(2-fluoro-2-iodo-1,3-benzodioxol-4-yl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 135266803) has the molecular formula C13H9FIN5O2S and a molecular weight of 445.22 g/mol. Its IUPAC name is 7-[(2-fluoro-2-iodo-1,3-benzodioxol-4-yl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-[(2-fluoro-2-iodo-1,3-benzodioxol-4-yl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine
PubChem CID135266803
Molecular FormulaC13H9FIN5O2S
Molecular Weight445.22 g/mol
Exact Mass444.95
IUPAC Name7-[(2-fluoro-2-iodo-1,3-benzodioxol-4-yl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(SCc2cccc3c2OC(F)(I)O3)c2n[nH]nc2n1
InChIInChI=1S/C13H9FIN5O2S/c14-13(15)21-7-3-1-2-6(11(7)22-13)5-23-8-4-9(16)17-12-10(8)18-20-19-12/h1-4H,5H2,(H3,16,17,18,19,20)
InChIKeyPSVYVLKIQFAEOM-UHFFFAOYSA-N
XLogP3.01
TPSA98.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.22
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[(2-fluoro-2-iodo-1,3-benzodioxol-4-yl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine with MolForge

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Related Compounds

US10981879, Example 105
CID 130365222
US10981879, Example 66
CID 130365228
US10981879, Example 7
CID 130365231
US10981879, Example 49
CID 130365244
US10981879, Example 29
CID 130365275
US10981879, Example 109
CID 130378565
US10214527, Example 20
CID 126679239
US10981879, Example 9
CID 130365213
7-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]-2H-triazolo[4,5-b]pyridin-5-amine
CID 118950299
7-[[5-(difluoromethoxy)-2-isocyanophenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 140957979
7-[(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)methoxy]-2H-triazolo[4,5-b]pyridin-5-amine
CID 145039482
5-(1,3-benzodioxol-5-yl)-2H-triazolo[4,5-b]pyridine
CID 141320424

Frequently Asked Questions

What is the IUPAC name of 7-[(2-fluoro-2-iodo-1,3-benzodioxol-4-yl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-[(2-fluoro-2-iodo-1,3-benzodioxol-4-yl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine (CID 135266803) is 7-[(2-fluoro-2-iodo-1,3-benzodioxol-4-yl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-[(2-fluoro-2-iodo-1,3-benzodioxol-4-yl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-[(2-fluoro-2-iodo-1,3-benzodioxol-4-yl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine is Nc1cc(SCc2cccc3c2OC(F)(I)O3)c2n[nH]nc2n1.
What is the InChIKey of 7-[(2-fluoro-2-iodo-1,3-benzodioxol-4-yl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The InChIKey is PSVYVLKIQFAEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FIN5O2S/c14-13(15)21-7-3-1-2-6(11(7)22-13)5-23-8-4-9(16)17-12-10(8)18-20-19-12/h1-4H,5H2,(H3,16,17,18,19,20).
What are the key properties of 7-[(2-fluoro-2-iodo-1,3-benzodioxol-4-yl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
7-[(2-fluoro-2-iodo-1,3-benzodioxol-4-yl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine has a molecular weight of 445.22 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-fluoro-2-iodo-1,3-benzodioxol-4-yl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 135266803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).