4-[2-(4-amino-8-cyano-7-methylsulfanylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide

C18H16N8O2S3 — CID 25215658

IUPAC4-[2-(4-amino-8-cyano-7-methylsulfanylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
SMILESCSc1nn2c(N)c(-c3nc(-c4ccc(S(=O)(=O)N(C)C)cc4)cs3)nnc2c1C#N
InChIInChI=1S/C18H16N8O2S3/c1-25(2)31(27,28)11-6-4-10(5-7-11)13-9-30-18(21-13)14-15(20)26-16(23-22-14)12(8-19)17(24-26)29-3/h4-7,9H,20H2,1-3H3
InChIKeyDADWEJJKLBXESL-UHFFFAOYSA-N
MW472.58 g/mol
LogP2.34
Rot. Bonds5

About 4-[2-(4-amino-8-cyano-7-methylsulfanylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide

4-[2-(4-amino-8-cyano-7-methylsulfanylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 25215658) has the molecular formula C18H16N8O2S3 and a molecular weight of 472.58 g/mol. Its IUPAC name is 4-[2-(4-amino-8-cyano-7-methylsulfanylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(4-amino-8-cyano-7-methylsulfanylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID25215658
Molecular FormulaC18H16N8O2S3
Molecular Weight472.58 g/mol
Exact Mass472.06
IUPAC Name4-[2-(4-amino-8-cyano-7-methylsulfanylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
SMILESCSc1nn2c(N)c(-c3nc(-c4ccc(S(=O)(=O)N(C)C)cc4)cs3)nnc2c1C#N
InChIInChI=1S/C18H16N8O2S3/c1-25(2)31(27,28)11-6-4-10(5-7-11)13-9-30-18(21-13)14-15(20)26-16(23-22-14)12(8-19)17(24-26)29-3/h4-7,9H,20H2,1-3H3
InChIKeyDADWEJJKLBXESL-UHFFFAOYSA-N
XLogP2.34
TPSA143.16 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.58
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-amino-8-cyano-7-methylsulfanylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[2-(4-amino-8-cyano-7-methylsulfanylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide (CID 25215658) is 4-[2-(4-amino-8-cyano-7-methylsulfanylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[2-(4-amino-8-cyano-7-methylsulfanylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[2-(4-amino-8-cyano-7-methylsulfanylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide is CSc1nn2c(N)c(-c3nc(-c4ccc(S(=O)(=O)N(C)C)cc4)cs3)nnc2c1C#N.
What is the InChIKey of 4-[2-(4-amino-8-cyano-7-methylsulfanylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is DADWEJJKLBXESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N8O2S3/c1-25(2)31(27,28)11-6-4-10(5-7-11)13-9-30-18(21-13)14-15(20)26-16(23-22-14)12(8-19)17(24-26)29-3/h4-7,9H,20H2,1-3H3.
What are the key properties of 4-[2-(4-amino-8-cyano-7-methylsulfanylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
4-[2-(4-amino-8-cyano-7-methylsulfanylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 472.58 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-amino-8-cyano-7-methylsulfanylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 25215658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).