7-[1-phenyl-2-(6-phenyl-1,3-benzothiazol-2-yl)ethyl]-2H-triazolo[4,5-b]pyridin-5-amine

C26H20N6S — CID 155099358

IUPAC7-[1-phenyl-2-(6-phenyl-1,3-benzothiazol-2-yl)ethyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(C(Cc2nc3ccc(-c4ccccc4)cc3s2)c2ccccc2)c2n[nH]nc2n1
InChIInChI=1S/C26H20N6S/c27-23-14-20(25-26(29-23)31-32-30-25)19(17-9-5-2-6-10-17)15-24-28-21-12-11-18(13-22(21)33-24)16-7-3-1-4-8-16/h1-14,19H,15H2,(H3,27,29,30,31,32)
InChIKeyCFEYQEDPWBYGRR-UHFFFAOYSA-N
MW448.56 g/mol
LogP5.59
Rot. Bonds5

About 7-[1-phenyl-2-(6-phenyl-1,3-benzothiazol-2-yl)ethyl]-2H-triazolo[4,5-b]pyridin-5-amine

7-[1-phenyl-2-(6-phenyl-1,3-benzothiazol-2-yl)ethyl]-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 155099358) has the molecular formula C26H20N6S and a molecular weight of 448.56 g/mol. Its IUPAC name is 7-[1-phenyl-2-(6-phenyl-1,3-benzothiazol-2-yl)ethyl]-2H-triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-[1-phenyl-2-(6-phenyl-1,3-benzothiazol-2-yl)ethyl]-2H-triazolo[4,5-b]pyridin-5-amine
PubChem CID155099358
Molecular FormulaC26H20N6S
Molecular Weight448.56 g/mol
Exact Mass448.15
IUPAC Name7-[1-phenyl-2-(6-phenyl-1,3-benzothiazol-2-yl)ethyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(C(Cc2nc3ccc(-c4ccccc4)cc3s2)c2ccccc2)c2n[nH]nc2n1
InChIInChI=1S/C26H20N6S/c27-23-14-20(25-26(29-23)31-32-30-25)19(17-9-5-2-6-10-17)15-24-28-21-12-11-18(13-22(21)33-24)16-7-3-1-4-8-16/h1-14,19H,15H2,(H3,27,29,30,31,32)
InChIKeyCFEYQEDPWBYGRR-UHFFFAOYSA-N
XLogP5.59
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[1-phenyl-2-(6-phenyl-1,3-benzothiazol-2-yl)ethyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-[1-phenyl-2-(6-phenyl-1,3-benzothiazol-2-yl)ethyl]-2H-triazolo[4,5-b]pyridin-5-amine (CID 155099358) is 7-[1-phenyl-2-(6-phenyl-1,3-benzothiazol-2-yl)ethyl]-2H-triazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-[1-phenyl-2-(6-phenyl-1,3-benzothiazol-2-yl)ethyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-[1-phenyl-2-(6-phenyl-1,3-benzothiazol-2-yl)ethyl]-2H-triazolo[4,5-b]pyridin-5-amine is Nc1cc(C(Cc2nc3ccc(-c4ccccc4)cc3s2)c2ccccc2)c2n[nH]nc2n1.
What is the InChIKey of 7-[1-phenyl-2-(6-phenyl-1,3-benzothiazol-2-yl)ethyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The InChIKey is CFEYQEDPWBYGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6S/c27-23-14-20(25-26(29-23)31-32-30-25)19(17-9-5-2-6-10-17)15-24-28-21-12-11-18(13-22(21)33-24)16-7-3-1-4-8-16/h1-14,19H,15H2,(H3,27,29,30,31,32).
What are the key properties of 7-[1-phenyl-2-(6-phenyl-1,3-benzothiazol-2-yl)ethyl]-2H-triazolo[4,5-b]pyridin-5-amine?
7-[1-phenyl-2-(6-phenyl-1,3-benzothiazol-2-yl)ethyl]-2H-triazolo[4,5-b]pyridin-5-amine has a molecular weight of 448.56 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-phenyl-2-(6-phenyl-1,3-benzothiazol-2-yl)ethyl]-2H-triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 155099358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).