7-[[5-(difluoromethoxy)-2-isocyanophenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine

C14H10F2N6OS — CID 140957979

IUPAC7-[[5-(difluoromethoxy)-2-isocyanophenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILES[C-]#[N+]c1ccc(OC(F)F)cc1CSc1cc(N)nc2n[nH]nc12
InChIInChI=1S/C14H10F2N6OS/c1-18-9-3-2-8(23-14(15)16)4-7(9)6-24-10-5-11(17)19-13-12(10)20-22-21-13/h2-5,14H,6H2,(H3,17,19,20,21,22)
InChIKeyHZWDGENEQYYHSG-UHFFFAOYSA-N
MW348.34 g/mol
LogP3.38
Rot. Bonds5

About 7-[[5-(difluoromethoxy)-2-isocyanophenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine

7-[[5-(difluoromethoxy)-2-isocyanophenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 140957979) has the molecular formula C14H10F2N6OS and a molecular weight of 348.34 g/mol. Its IUPAC name is 7-[[5-(difluoromethoxy)-2-isocyanophenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-[[5-(difluoromethoxy)-2-isocyanophenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine
PubChem CID140957979
Molecular FormulaC14H10F2N6OS
Molecular Weight348.34 g/mol
Exact Mass348.06
IUPAC Name7-[[5-(difluoromethoxy)-2-isocyanophenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILES[C-]#[N+]c1ccc(OC(F)F)cc1CSc1cc(N)nc2n[nH]nc12
InChIInChI=1S/C14H10F2N6OS/c1-18-9-3-2-8(23-14(15)16)4-7(9)6-24-10-5-11(17)19-13-12(10)20-22-21-13/h2-5,14H,6H2,(H3,17,19,20,21,22)
InChIKeyHZWDGENEQYYHSG-UHFFFAOYSA-N
XLogP3.38
TPSA94.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[[5-(difluoromethoxy)-2-isocyanophenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine 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

US10214527, Example 29
CID 126678964
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 36
CID 126677806
US10981879, Example 110
CID 130365175
US10981879, Example 9
CID 130365213
7-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]-2H-triazolo[4,5-b]pyridin-5-amine
CID 126678933
7-[(2-fluoro-2-iodo-1,3-benzodioxol-4-yl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 135266803

Frequently Asked Questions

What is the IUPAC name of 7-[[5-(difluoromethoxy)-2-isocyanophenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-[[5-(difluoromethoxy)-2-isocyanophenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine (CID 140957979) is 7-[[5-(difluoromethoxy)-2-isocyanophenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-[[5-(difluoromethoxy)-2-isocyanophenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-[[5-(difluoromethoxy)-2-isocyanophenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine is [C-]#[N+]c1ccc(OC(F)F)cc1CSc1cc(N)nc2n[nH]nc12.
What is the InChIKey of 7-[[5-(difluoromethoxy)-2-isocyanophenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The InChIKey is HZWDGENEQYYHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N6OS/c1-18-9-3-2-8(23-14(15)16)4-7(9)6-24-10-5-11(17)19-13-12(10)20-22-21-13/h2-5,14H,6H2,(H3,17,19,20,21,22).
What are the key properties of 7-[[5-(difluoromethoxy)-2-isocyanophenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
7-[[5-(difluoromethoxy)-2-isocyanophenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine has a molecular weight of 348.34 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(difluoromethoxy)-2-isocyanophenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 140957979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).