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

C20H20F3N9S — CID 67499322

IUPAC2-[4-[4-ethyl-1,4-dimethyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole
SMILESCCC1(C)c2nnc(C)n2-c2cnc(-c3cn[nH]c3-c3nccs3)nc2N1CCC(F)(F)F
InChIInChI=1S/C20H20F3N9S/c1-4-19(3)18-30-28-11(2)32(18)13-10-25-15(27-16(13)31(19)7-5-20(21,22)23)12-9-26-29-14(12)17-24-6-8-33-17/h6,8-10H,4-5,7H2,1-3H3,(H,26,29)
InChIKeyUJTJYBNQXINJTC-UHFFFAOYSA-N
MW475.50 g/mol
LogP4.28
Rot. Bonds5

About 2-[4-[4-ethyl-1,4-dimethyl-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-1,4-dimethyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole (PubChem CID 67499322) has the molecular formula C20H20F3N9S and a molecular weight of 475.50 g/mol. Its IUPAC name is 2-[4-[4-ethyl-1,4-dimethyl-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-1,4-dimethyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole
PubChem CID67499322
Molecular FormulaC20H20F3N9S
Molecular Weight475.50 g/mol
Exact Mass475.15
IUPAC Name2-[4-[4-ethyl-1,4-dimethyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole
SMILESCCC1(C)c2nnc(C)n2-c2cnc(-c3cn[nH]c3-c3nccs3)nc2N1CCC(F)(F)F
InChIInChI=1S/C20H20F3N9S/c1-4-19(3)18-30-28-11(2)32(18)13-10-25-15(27-16(13)31(19)7-5-20(21,22)23)12-9-26-29-14(12)17-24-6-8-33-17/h6,8-10H,4-5,7H2,1-3H3,(H,26,29)
InChIKeyUJTJYBNQXINJTC-UHFFFAOYSA-N
XLogP4.28
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[4-ethyl-1,4-dimethyl-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-1,4-dimethyl-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-1,4-dimethyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole (CID 67499322) is 2-[4-[4-ethyl-1,4-dimethyl-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-1,4-dimethyl-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-1,4-dimethyl-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)c2nnc(C)n2-c2cnc(-c3cn[nH]c3-c3nccs3)nc2N1CCC(F)(F)F.
What is the InChIKey of 2-[4-[4-ethyl-1,4-dimethyl-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 UJTJYBNQXINJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N9S/c1-4-19(3)18-30-28-11(2)32(18)13-10-25-15(27-16(13)31(19)7-5-20(21,22)23)12-9-26-29-14(12)17-24-6-8-33-17/h6,8-10H,4-5,7H2,1-3H3,(H,26,29).
What are the key properties of 2-[4-[4-ethyl-1,4-dimethyl-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-1,4-dimethyl-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 475.50 g/mol, XLogP of 4.28, 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-1,4-dimethyl-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 67499322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).