2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C23H21N3O2S — CID 6972417

IUPAC2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(Sc2nnc(-c3ccccc3)c(-c3ccccc3)n2)=C(O)C1
InChIInChI=1S/C23H21N3O2S/c1-23(2)13-17(27)21(18(28)14-23)29-22-24-19(15-9-5-3-6-10-15)20(25-26-22)16-11-7-4-8-12-16/h3-12,27H,13-14H2,1-2H3
InChIKeyCJUSLWBIINXBTN-UHFFFAOYSA-N
MW403.51 g/mol
LogP5.46
Rot. Bonds4

About 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 6972417) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID6972417
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(Sc2nnc(-c3ccccc3)c(-c3ccccc3)n2)=C(O)C1
InChIInChI=1S/C23H21N3O2S/c1-23(2)13-17(27)21(18(28)14-23)29-22-24-19(15-9-5-3-6-10-15)20(25-26-22)16-11-7-4-8-12-16/h3-12,27H,13-14H2,1-2H3
InChIKeyCJUSLWBIINXBTN-UHFFFAOYSA-N
XLogP5.46
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 6972417) is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(Sc2nnc(-c3ccccc3)c(-c3ccccc3)n2)=C(O)C1.
What is the InChIKey of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is CJUSLWBIINXBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-23(2)13-17(27)21(18(28)14-23)29-22-24-19(15-9-5-3-6-10-15)20(25-26-22)16-11-7-4-8-12-16/h3-12,27H,13-14H2,1-2H3.
What are the key properties of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 403.51 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 6972417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).