5-phenyl-3-(pyrrolidin-1-ylsulfonylmethyl)-1,2,4-triazine

C14H16N4O2S — CID 11088027

IUPAC5-phenyl-3-(pyrrolidin-1-ylsulfonylmethyl)-1,2,4-triazine
SMILESO=S(=O)(Cc1nncc(-c2ccccc2)n1)N1CCCC1
InChIInChI=1S/C14H16N4O2S/c19-21(20,18-8-4-5-9-18)11-14-16-13(10-15-17-14)12-6-2-1-3-7-12/h1-3,6-7,10H,4-5,8-9,11H2
InChIKeyLYWXJVRZRJDYOE-UHFFFAOYSA-N
MW304.37 g/mol
LogP1.46
Rot. Bonds4

About 5-phenyl-3-(pyrrolidin-1-ylsulfonylmethyl)-1,2,4-triazine

5-phenyl-3-(pyrrolidin-1-ylsulfonylmethyl)-1,2,4-triazine (PubChem CID 11088027) has the molecular formula C14H16N4O2S and a molecular weight of 304.37 g/mol. Its IUPAC name is 5-phenyl-3-(pyrrolidin-1-ylsulfonylmethyl)-1,2,4-triazine.

Molecular Properties

Compound Name5-phenyl-3-(pyrrolidin-1-ylsulfonylmethyl)-1,2,4-triazine
PubChem CID11088027
Molecular FormulaC14H16N4O2S
Molecular Weight304.37 g/mol
Exact Mass304.10
IUPAC Name5-phenyl-3-(pyrrolidin-1-ylsulfonylmethyl)-1,2,4-triazine
SMILESO=S(=O)(Cc1nncc(-c2ccccc2)n1)N1CCCC1
InChIInChI=1S/C14H16N4O2S/c19-21(20,18-8-4-5-9-18)11-14-16-13(10-15-17-14)12-6-2-1-3-7-12/h1-3,6-7,10H,4-5,8-9,11H2
InChIKeyLYWXJVRZRJDYOE-UHFFFAOYSA-N
XLogP1.46
TPSA76.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-(pyrrolidin-1-ylsulfonylmethyl)-1,2,4-triazine?
The IUPAC name of 5-phenyl-3-(pyrrolidin-1-ylsulfonylmethyl)-1,2,4-triazine (CID 11088027) is 5-phenyl-3-(pyrrolidin-1-ylsulfonylmethyl)-1,2,4-triazine.
What is the SMILES notation for 5-phenyl-3-(pyrrolidin-1-ylsulfonylmethyl)-1,2,4-triazine?
The canonical SMILES for 5-phenyl-3-(pyrrolidin-1-ylsulfonylmethyl)-1,2,4-triazine is O=S(=O)(Cc1nncc(-c2ccccc2)n1)N1CCCC1.
What is the InChIKey of 5-phenyl-3-(pyrrolidin-1-ylsulfonylmethyl)-1,2,4-triazine?
The InChIKey is LYWXJVRZRJDYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c19-21(20,18-8-4-5-9-18)11-14-16-13(10-15-17-14)12-6-2-1-3-7-12/h1-3,6-7,10H,4-5,8-9,11H2.
What are the key properties of 5-phenyl-3-(pyrrolidin-1-ylsulfonylmethyl)-1,2,4-triazine?
5-phenyl-3-(pyrrolidin-1-ylsulfonylmethyl)-1,2,4-triazine has a molecular weight of 304.37 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-(pyrrolidin-1-ylsulfonylmethyl)-1,2,4-triazine is sourced from PubChem (CID 11088027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).