7-[(7-phenyl-2,3-dihydrooxepin-5-yl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine

C18H17N5OS — CID 135266871

IUPAC7-[(7-phenyl-2,3-dihydrooxepin-5-yl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(SCC2=CCCOC(c3ccccc3)=C2)c2n[nH]nc2n1
InChIInChI=1S/C18H17N5OS/c19-16-10-15(17-18(20-16)22-23-21-17)25-11-12-5-4-8-24-14(9-12)13-6-2-1-3-7-13/h1-3,5-7,9-10H,4,8,11H2,(H3,19,20,21,22,23)
InChIKeyMOJANCUGIVLUPU-UHFFFAOYSA-N
MW351.44 g/mol
LogP3.41
Rot. Bonds4

About 7-[(7-phenyl-2,3-dihydrooxepin-5-yl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine

7-[(7-phenyl-2,3-dihydrooxepin-5-yl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 135266871) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is 7-[(7-phenyl-2,3-dihydrooxepin-5-yl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-[(7-phenyl-2,3-dihydrooxepin-5-yl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine
PubChem CID135266871
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name7-[(7-phenyl-2,3-dihydrooxepin-5-yl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(SCC2=CCCOC(c3ccccc3)=C2)c2n[nH]nc2n1
InChIInChI=1S/C18H17N5OS/c19-16-10-15(17-18(20-16)22-23-21-17)25-11-12-5-4-8-24-14(9-12)13-6-2-1-3-7-13/h1-3,5-7,9-10H,4,8,11H2,(H3,19,20,21,22,23)
InChIKeyMOJANCUGIVLUPU-UHFFFAOYSA-N
XLogP3.41
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(7-phenyl-2,3-dihydrooxepin-5-yl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-[(7-phenyl-2,3-dihydrooxepin-5-yl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine (CID 135266871) is 7-[(7-phenyl-2,3-dihydrooxepin-5-yl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-[(7-phenyl-2,3-dihydrooxepin-5-yl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-[(7-phenyl-2,3-dihydrooxepin-5-yl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine is Nc1cc(SCC2=CCCOC(c3ccccc3)=C2)c2n[nH]nc2n1.
What is the InChIKey of 7-[(7-phenyl-2,3-dihydrooxepin-5-yl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The InChIKey is MOJANCUGIVLUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS/c19-16-10-15(17-18(20-16)22-23-21-17)25-11-12-5-4-8-24-14(9-12)13-6-2-1-3-7-13/h1-3,5-7,9-10H,4,8,11H2,(H3,19,20,21,22,23).
What are the key properties of 7-[(7-phenyl-2,3-dihydrooxepin-5-yl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
7-[(7-phenyl-2,3-dihydrooxepin-5-yl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine has a molecular weight of 351.44 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(7-phenyl-2,3-dihydrooxepin-5-yl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 135266871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).