(E)-N,N-dimethyl-2-[3-(4-methylphenyl)sulfonyl-8-phenylpyrazolo[5,1-c][1,2,4]triazin-4-yl]ethenamine

C22H21N5O2S — CID 134717322

IUPAC(E)-N,N-dimethyl-2-[3-(4-methylphenyl)sulfonyl-8-phenylpyrazolo[5,1-c][1,2,4]triazin-4-yl]ethenamine
SMILESCc1ccc(S(=O)(=O)c2nnc3c(-c4ccccc4)cnn3c2/C=C/N(C)C)cc1
InChIInChI=1S/C22H21N5O2S/c1-16-9-11-18(12-10-16)30(28,29)22-20(13-14-26(2)3)27-21(24-25-22)19(15-23-27)17-7-5-4-6-8-17/h4-15H,1-3H3/b14-13+
InChIKeyGXGPZDVTKQOBJX-BUHFOSPRSA-N
MW419.51 g/mol
LogP3.46
Rot. Bonds5

About (E)-N,N-dimethyl-2-[3-(4-methylphenyl)sulfonyl-8-phenylpyrazolo[5,1-c][1,2,4]triazin-4-yl]ethenamine

(E)-N,N-dimethyl-2-[3-(4-methylphenyl)sulfonyl-8-phenylpyrazolo[5,1-c][1,2,4]triazin-4-yl]ethenamine (PubChem CID 134717322) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is (E)-N,N-dimethyl-2-[3-(4-methylphenyl)sulfonyl-8-phenylpyrazolo[5,1-c][1,2,4]triazin-4-yl]ethenamine.

Molecular Properties

Compound Name(E)-N,N-dimethyl-2-[3-(4-methylphenyl)sulfonyl-8-phenylpyrazolo[5,1-c][1,2,4]triazin-4-yl]ethenamine
PubChem CID134717322
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name(E)-N,N-dimethyl-2-[3-(4-methylphenyl)sulfonyl-8-phenylpyrazolo[5,1-c][1,2,4]triazin-4-yl]ethenamine
SMILESCc1ccc(S(=O)(=O)c2nnc3c(-c4ccccc4)cnn3c2/C=C/N(C)C)cc1
InChIInChI=1S/C22H21N5O2S/c1-16-9-11-18(12-10-16)30(28,29)22-20(13-14-26(2)3)27-21(24-25-22)19(15-23-27)17-7-5-4-6-8-17/h4-15H,1-3H3/b14-13+
InChIKeyGXGPZDVTKQOBJX-BUHFOSPRSA-N
XLogP3.46
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (E)-N,N-dimethyl-2-[3-(4-methylphenyl)sulfonyl-8-phenylpyrazolo[5,1-c][1,2,4]triazin-4-yl]ethenamine?
The IUPAC name of (E)-N,N-dimethyl-2-[3-(4-methylphenyl)sulfonyl-8-phenylpyrazolo[5,1-c][1,2,4]triazin-4-yl]ethenamine (CID 134717322) is (E)-N,N-dimethyl-2-[3-(4-methylphenyl)sulfonyl-8-phenylpyrazolo[5,1-c][1,2,4]triazin-4-yl]ethenamine.
What is the SMILES notation for (E)-N,N-dimethyl-2-[3-(4-methylphenyl)sulfonyl-8-phenylpyrazolo[5,1-c][1,2,4]triazin-4-yl]ethenamine?
The canonical SMILES for (E)-N,N-dimethyl-2-[3-(4-methylphenyl)sulfonyl-8-phenylpyrazolo[5,1-c][1,2,4]triazin-4-yl]ethenamine is Cc1ccc(S(=O)(=O)c2nnc3c(-c4ccccc4)cnn3c2/C=C/N(C)C)cc1.
What is the InChIKey of (E)-N,N-dimethyl-2-[3-(4-methylphenyl)sulfonyl-8-phenylpyrazolo[5,1-c][1,2,4]triazin-4-yl]ethenamine?
The InChIKey is GXGPZDVTKQOBJX-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-16-9-11-18(12-10-16)30(28,29)22-20(13-14-26(2)3)27-21(24-25-22)19(15-23-27)17-7-5-4-6-8-17/h4-15H,1-3H3/b14-13+.
What are the key properties of (E)-N,N-dimethyl-2-[3-(4-methylphenyl)sulfonyl-8-phenylpyrazolo[5,1-c][1,2,4]triazin-4-yl]ethenamine?
(E)-N,N-dimethyl-2-[3-(4-methylphenyl)sulfonyl-8-phenylpyrazolo[5,1-c][1,2,4]triazin-4-yl]ethenamine has a molecular weight of 419.51 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-dimethyl-2-[3-(4-methylphenyl)sulfonyl-8-phenylpyrazolo[5,1-c][1,2,4]triazin-4-yl]ethenamine is sourced from PubChem (CID 134717322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).