3-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-5,6-diphenyl-1,2,4-triazine

C23H23N7O2S — CID 46225321

IUPAC3-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-5,6-diphenyl-1,2,4-triazine
SMILESCS(=O)(=O)N1CCC(n2cc(-c3nnc(-c4ccccc4)c(-c4ccccc4)n3)nn2)CC1
InChIInChI=1S/C23H23N7O2S/c1-33(31,32)29-14-12-19(13-15-29)30-16-20(25-28-30)23-24-21(17-8-4-2-5-9-17)22(26-27-23)18-10-6-3-7-11-18/h2-11,16,19H,12-15H2,1H3
InChIKeyMUASWRSEGWMCGB-UHFFFAOYSA-N
MW461.55 g/mol
LogP3.06
Rot. Bonds5

About 3-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-5,6-diphenyl-1,2,4-triazine

3-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-5,6-diphenyl-1,2,4-triazine (PubChem CID 46225321) has the molecular formula C23H23N7O2S and a molecular weight of 461.55 g/mol. Its IUPAC name is 3-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-5,6-diphenyl-1,2,4-triazine.

Molecular Properties

Compound Name3-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-5,6-diphenyl-1,2,4-triazine
PubChem CID46225321
Molecular FormulaC23H23N7O2S
Molecular Weight461.55 g/mol
Exact Mass461.16
IUPAC Name3-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-5,6-diphenyl-1,2,4-triazine
SMILESCS(=O)(=O)N1CCC(n2cc(-c3nnc(-c4ccccc4)c(-c4ccccc4)n3)nn2)CC1
InChIInChI=1S/C23H23N7O2S/c1-33(31,32)29-14-12-19(13-15-29)30-16-20(25-28-30)23-24-21(17-8-4-2-5-9-17)22(26-27-23)18-10-6-3-7-11-18/h2-11,16,19H,12-15H2,1H3
InChIKeyMUASWRSEGWMCGB-UHFFFAOYSA-N
XLogP3.06
TPSA106.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-5,6-diphenyl-1,2,4-triazine?
The IUPAC name of 3-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-5,6-diphenyl-1,2,4-triazine (CID 46225321) is 3-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-5,6-diphenyl-1,2,4-triazine.
What is the SMILES notation for 3-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-5,6-diphenyl-1,2,4-triazine?
The canonical SMILES for 3-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-5,6-diphenyl-1,2,4-triazine is CS(=O)(=O)N1CCC(n2cc(-c3nnc(-c4ccccc4)c(-c4ccccc4)n3)nn2)CC1.
What is the InChIKey of 3-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-5,6-diphenyl-1,2,4-triazine?
The InChIKey is MUASWRSEGWMCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2S/c1-33(31,32)29-14-12-19(13-15-29)30-16-20(25-28-30)23-24-21(17-8-4-2-5-9-17)22(26-27-23)18-10-6-3-7-11-18/h2-11,16,19H,12-15H2,1H3.
What are the key properties of 3-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-5,6-diphenyl-1,2,4-triazine?
3-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-5,6-diphenyl-1,2,4-triazine has a molecular weight of 461.55 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-5,6-diphenyl-1,2,4-triazine is sourced from PubChem (CID 46225321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).