2-[4-[4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole

C20H19N11S — CID 66979553

IUPAC2-[4-[4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole
SMILESCCC1c2nncn2-c2cnc(-c3cn(C)nc3-c3nccs3)nc2N1c1ccn(C)n1
InChIInChI=1S/C20H19N11S/c1-4-13-19-25-23-11-30(19)14-9-22-17(24-18(14)31(13)15-5-7-28(2)26-15)12-10-29(3)27-16(12)20-21-6-8-32-20/h5-11,13H,4H2,1-3H3
InChIKeyNKMLRCOWZOEGJB-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.92
Rot. Bonds4

About 2-[4-[4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole

2-[4-[4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole (PubChem CID 66979553) has the molecular formula C20H19N11S and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[4-[4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole
PubChem CID66979553
Molecular FormulaC20H19N11S
Molecular Weight445.52 g/mol
Exact Mass445.15
IUPAC Name2-[4-[4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole
SMILESCCC1c2nncn2-c2cnc(-c3cn(C)nc3-c3nccs3)nc2N1c1ccn(C)n1
InChIInChI=1S/C20H19N11S/c1-4-13-19-25-23-11-30(19)14-9-22-17(24-18(14)31(13)15-5-7-28(2)26-15)12-10-29(3)27-16(12)20-21-6-8-32-20/h5-11,13H,4H2,1-3H3
InChIKeyNKMLRCOWZOEGJB-UHFFFAOYSA-N
XLogP2.92
TPSA108.26 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-[4-[4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole?
The IUPAC name of 2-[4-[4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole (CID 66979553) is 2-[4-[4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole.
What is the SMILES notation for 2-[4-[4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole?
The canonical SMILES for 2-[4-[4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole is CCC1c2nncn2-c2cnc(-c3cn(C)nc3-c3nccs3)nc2N1c1ccn(C)n1.
What is the InChIKey of 2-[4-[4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole?
The InChIKey is NKMLRCOWZOEGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N11S/c1-4-13-19-25-23-11-30(19)14-9-22-17(24-18(14)31(13)15-5-7-28(2)26-15)12-10-29(3)27-16(12)20-21-6-8-32-20/h5-11,13H,4H2,1-3H3.
What are the key properties of 2-[4-[4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole?
2-[4-[4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole has a molecular weight of 445.52 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole is sourced from PubChem (CID 66979553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).