3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-8-(4-fluorophenyl)pyrazolo[5,1-c][1,2,4]triazin-4-amine

C22H17FN6O2S — CID 66502950

IUPAC3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-8-(4-fluorophenyl)pyrazolo[5,1-c][1,2,4]triazin-4-amine
SMILESCOc1ccc(-c2csc(-c3nnc4c(-c5ccc(F)cc5)cnn4c3N)n2)cc1OC
InChIInChI=1S/C22H17FN6O2S/c1-30-17-8-5-13(9-18(17)31-2)16-11-32-22(26-16)19-20(24)29-21(28-27-19)15(10-25-29)12-3-6-14(23)7-4-12/h3-11H,24H2,1-2H3
InChIKeySZQUPWSLGWKBGP-UHFFFAOYSA-N
MW448.48 g/mol
LogP4.32
Rot. Bonds5

About 3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-8-(4-fluorophenyl)pyrazolo[5,1-c][1,2,4]triazin-4-amine

3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-8-(4-fluorophenyl)pyrazolo[5,1-c][1,2,4]triazin-4-amine (PubChem CID 66502950) has the molecular formula C22H17FN6O2S and a molecular weight of 448.48 g/mol. Its IUPAC name is 3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-8-(4-fluorophenyl)pyrazolo[5,1-c][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-8-(4-fluorophenyl)pyrazolo[5,1-c][1,2,4]triazin-4-amine
PubChem CID66502950
Molecular FormulaC22H17FN6O2S
Molecular Weight448.48 g/mol
Exact Mass448.11
IUPAC Name3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-8-(4-fluorophenyl)pyrazolo[5,1-c][1,2,4]triazin-4-amine
SMILESCOc1ccc(-c2csc(-c3nnc4c(-c5ccc(F)cc5)cnn4c3N)n2)cc1OC
InChIInChI=1S/C22H17FN6O2S/c1-30-17-8-5-13(9-18(17)31-2)16-11-32-22(26-16)19-20(24)29-21(28-27-19)15(10-25-29)12-3-6-14(23)7-4-12/h3-11H,24H2,1-2H3
InChIKeySZQUPWSLGWKBGP-UHFFFAOYSA-N
XLogP4.32
TPSA100.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-8-(4-fluorophenyl)pyrazolo[5,1-c][1,2,4]triazin-4-amine?
The IUPAC name of 3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-8-(4-fluorophenyl)pyrazolo[5,1-c][1,2,4]triazin-4-amine (CID 66502950) is 3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-8-(4-fluorophenyl)pyrazolo[5,1-c][1,2,4]triazin-4-amine.
What is the SMILES notation for 3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-8-(4-fluorophenyl)pyrazolo[5,1-c][1,2,4]triazin-4-amine?
The canonical SMILES for 3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-8-(4-fluorophenyl)pyrazolo[5,1-c][1,2,4]triazin-4-amine is COc1ccc(-c2csc(-c3nnc4c(-c5ccc(F)cc5)cnn4c3N)n2)cc1OC.
What is the InChIKey of 3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-8-(4-fluorophenyl)pyrazolo[5,1-c][1,2,4]triazin-4-amine?
The InChIKey is SZQUPWSLGWKBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O2S/c1-30-17-8-5-13(9-18(17)31-2)16-11-32-22(26-16)19-20(24)29-21(28-27-19)15(10-25-29)12-3-6-14(23)7-4-12/h3-11H,24H2,1-2H3.
What are the key properties of 3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-8-(4-fluorophenyl)pyrazolo[5,1-c][1,2,4]triazin-4-amine?
3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-8-(4-fluorophenyl)pyrazolo[5,1-c][1,2,4]triazin-4-amine has a molecular weight of 448.48 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-8-(4-fluorophenyl)pyrazolo[5,1-c][1,2,4]triazin-4-amine is sourced from PubChem (CID 66502950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).