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

C19H18F3N9S — CID 66979526

IUPAC2-[4-[4-ethyl-4-methyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole
SMILESCCC1(C)c2nncn2-c2cnc(-c3cn[nH]c3-c3nccs3)nc2N1CCC(F)(F)F
InChIInChI=1S/C19H18F3N9S/c1-3-18(2)17-29-26-10-30(17)12-9-24-14(27-15(12)31(18)6-4-19(20,21)22)11-8-25-28-13(11)16-23-5-7-32-16/h5,7-10H,3-4,6H2,1-2H3,(H,25,28)
InChIKeyPNJOWBLWBCGPJY-UHFFFAOYSA-N
MW461.48 g/mol
LogP3.97
Rot. Bonds5

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

2-[4-[4-ethyl-4-methyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole (PubChem CID 66979526) has the molecular formula C19H18F3N9S and a molecular weight of 461.48 g/mol. Its IUPAC name is 2-[4-[4-ethyl-4-methyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[4-ethyl-4-methyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole
PubChem CID66979526
Molecular FormulaC19H18F3N9S
Molecular Weight461.48 g/mol
Exact Mass461.14
IUPAC Name2-[4-[4-ethyl-4-methyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole
SMILESCCC1(C)c2nncn2-c2cnc(-c3cn[nH]c3-c3nccs3)nc2N1CCC(F)(F)F
InChIInChI=1S/C19H18F3N9S/c1-3-18(2)17-29-26-10-30(17)12-9-24-14(27-15(12)31(18)6-4-19(20,21)22)11-8-25-28-13(11)16-23-5-7-32-16/h5,7-10H,3-4,6H2,1-2H3,(H,25,28)
InChIKeyPNJOWBLWBCGPJY-UHFFFAOYSA-N
XLogP3.97
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-ethyl-4-methyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole?
The IUPAC name of 2-[4-[4-ethyl-4-methyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole (CID 66979526) is 2-[4-[4-ethyl-4-methyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole.
What is the SMILES notation for 2-[4-[4-ethyl-4-methyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole?
The canonical SMILES for 2-[4-[4-ethyl-4-methyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole is CCC1(C)c2nncn2-c2cnc(-c3cn[nH]c3-c3nccs3)nc2N1CCC(F)(F)F.
What is the InChIKey of 2-[4-[4-ethyl-4-methyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole?
The InChIKey is PNJOWBLWBCGPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N9S/c1-3-18(2)17-29-26-10-30(17)12-9-24-14(27-15(12)31(18)6-4-19(20,21)22)11-8-25-28-13(11)16-23-5-7-32-16/h5,7-10H,3-4,6H2,1-2H3,(H,25,28).
What are the key properties of 2-[4-[4-ethyl-4-methyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole?
2-[4-[4-ethyl-4-methyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole has a molecular weight of 461.48 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-ethyl-4-methyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole is sourced from PubChem (CID 66979526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).