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

C16H17N5O2S — CID 171665838

IUPAC(E)-N,N-dimethyl-2-(3-methylsulfonyl-8-phenylpyrazolo[5,1-c][1,2,4]triazin-4-yl)ethenamine
SMILESCN(C)/C=C/c1c(S(C)(=O)=O)nnc2c(-c3ccccc3)cnn12
InChIInChI=1S/C16H17N5O2S/c1-20(2)10-9-14-16(24(3,22)23)19-18-15-13(11-17-21(14)15)12-7-5-4-6-8-12/h4-11H,1-3H3/b10-9+
InChIKeyHEJWFNQBYPIIIC-MDZDMXLPSA-N
MW343.41 g/mol
LogP1.73
Rot. Bonds4

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

(E)-N,N-dimethyl-2-(3-methylsulfonyl-8-phenylpyrazolo[5,1-c][1,2,4]triazin-4-yl)ethenamine (PubChem CID 171665838) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is (E)-N,N-dimethyl-2-(3-methylsulfonyl-8-phenylpyrazolo[5,1-c][1,2,4]triazin-4-yl)ethenamine.

Molecular Properties

Compound Name(E)-N,N-dimethyl-2-(3-methylsulfonyl-8-phenylpyrazolo[5,1-c][1,2,4]triazin-4-yl)ethenamine
PubChem CID171665838
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name(E)-N,N-dimethyl-2-(3-methylsulfonyl-8-phenylpyrazolo[5,1-c][1,2,4]triazin-4-yl)ethenamine
SMILESCN(C)/C=C/c1c(S(C)(=O)=O)nnc2c(-c3ccccc3)cnn12
InChIInChI=1S/C16H17N5O2S/c1-20(2)10-9-14-16(24(3,22)23)19-18-15-13(11-17-21(14)15)12-7-5-4-6-8-12/h4-11H,1-3H3/b10-9+
InChIKeyHEJWFNQBYPIIIC-MDZDMXLPSA-N
XLogP1.73
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.73
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-methylsulfonyl-8-phenylpyrazolo[5,1-c][1,2,4]triazin-4-yl)ethenamine?
The IUPAC name of (E)-N,N-dimethyl-2-(3-methylsulfonyl-8-phenylpyrazolo[5,1-c][1,2,4]triazin-4-yl)ethenamine (CID 171665838) is (E)-N,N-dimethyl-2-(3-methylsulfonyl-8-phenylpyrazolo[5,1-c][1,2,4]triazin-4-yl)ethenamine.
What is the SMILES notation for (E)-N,N-dimethyl-2-(3-methylsulfonyl-8-phenylpyrazolo[5,1-c][1,2,4]triazin-4-yl)ethenamine?
The canonical SMILES for (E)-N,N-dimethyl-2-(3-methylsulfonyl-8-phenylpyrazolo[5,1-c][1,2,4]triazin-4-yl)ethenamine is CN(C)/C=C/c1c(S(C)(=O)=O)nnc2c(-c3ccccc3)cnn12.
What is the InChIKey of (E)-N,N-dimethyl-2-(3-methylsulfonyl-8-phenylpyrazolo[5,1-c][1,2,4]triazin-4-yl)ethenamine?
The InChIKey is HEJWFNQBYPIIIC-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-20(2)10-9-14-16(24(3,22)23)19-18-15-13(11-17-21(14)15)12-7-5-4-6-8-12/h4-11H,1-3H3/b10-9+.
What are the key properties of (E)-N,N-dimethyl-2-(3-methylsulfonyl-8-phenylpyrazolo[5,1-c][1,2,4]triazin-4-yl)ethenamine?
(E)-N,N-dimethyl-2-(3-methylsulfonyl-8-phenylpyrazolo[5,1-c][1,2,4]triazin-4-yl)ethenamine has a molecular weight of 343.41 g/mol, XLogP of 1.73, 4 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-methylsulfonyl-8-phenylpyrazolo[5,1-c][1,2,4]triazin-4-yl)ethenamine is sourced from PubChem (CID 171665838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).