7-[[5-fluoro-2-(trifluoromethoxy)phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine

C13H9F4N5OS — CID 130365228

IUPAC7-[[5-fluoro-2-(trifluoromethoxy)phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(SCc2cc(F)ccc2OC(F)(F)F)c2n[nH]nc2n1
InChIInChI=1S/C13H9F4N5OS/c14-7-1-2-8(23-13(15,16)17)6(3-7)5-24-9-4-10(18)19-12-11(9)20-22-21-12/h1-4H,5H2,(H3,18,19,20,21,22)
InChIKeyNMDDRMCQUGDSCI-UHFFFAOYSA-N
MW359.31 g/mol
LogP3.27
Rot. Bonds4

About 7-[[5-fluoro-2-(trifluoromethoxy)phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine

7-[[5-fluoro-2-(trifluoromethoxy)phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 130365228) has the molecular formula C13H9F4N5OS and a molecular weight of 359.31 g/mol. Its IUPAC name is 7-[[5-fluoro-2-(trifluoromethoxy)phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-[[5-fluoro-2-(trifluoromethoxy)phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine
PubChem CID130365228
Molecular FormulaC13H9F4N5OS
Molecular Weight359.31 g/mol
Exact Mass359.05
IUPAC Name7-[[5-fluoro-2-(trifluoromethoxy)phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(SCc2cc(F)ccc2OC(F)(F)F)c2n[nH]nc2n1
InChIInChI=1S/C13H9F4N5OS/c14-7-1-2-8(23-13(15,16)17)6(3-7)5-24-9-4-10(18)19-12-11(9)20-22-21-12/h1-4H,5H2,(H3,18,19,20,21,22)
InChIKeyNMDDRMCQUGDSCI-UHFFFAOYSA-N
XLogP3.27
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[[5-fluoro-2-(trifluoromethoxy)phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine with MolForge

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Related Compounds

US10214527, Example 29
CID 126678964
US10214527, Example 27
CID 126679215
US10981879, Example 105
CID 130365222
US10981879, Example 7
CID 130365231
US10981879, Example 49
CID 130365244
US10981879, Example 29
CID 130365275
US10981879, Example 109
CID 130378565
US10214527, Example 36
CID 126677806
US10981879, Example 110
CID 130365175
US10981879, Example 9
CID 130365213
US10214527, Example 3
CID 135341277
7-[4-(Trifluoromethyl)phenoxy]-12-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene
CID 70682838

Frequently Asked Questions

What is the IUPAC name of 7-[[5-fluoro-2-(trifluoromethoxy)phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-[[5-fluoro-2-(trifluoromethoxy)phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine (CID 130365228) is 7-[[5-fluoro-2-(trifluoromethoxy)phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-[[5-fluoro-2-(trifluoromethoxy)phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-[[5-fluoro-2-(trifluoromethoxy)phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine is Nc1cc(SCc2cc(F)ccc2OC(F)(F)F)c2n[nH]nc2n1.
What is the InChIKey of 7-[[5-fluoro-2-(trifluoromethoxy)phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The InChIKey is NMDDRMCQUGDSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4N5OS/c14-7-1-2-8(23-13(15,16)17)6(3-7)5-24-9-4-10(18)19-12-11(9)20-22-21-12/h1-4H,5H2,(H3,18,19,20,21,22).
What are the key properties of 7-[[5-fluoro-2-(trifluoromethoxy)phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
7-[[5-fluoro-2-(trifluoromethoxy)phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine has a molecular weight of 359.31 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-fluoro-2-(trifluoromethoxy)phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 130365228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).