N-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-methylbenzenesulfonamide

C26H23N5O2S2 — CID 3669500

About N-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-methylbenzenesulfonamide

N-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-methylbenzenesulfonamide (PubChem CID 3669500) has the molecular formula C26H23N5O2S2 and a molecular weight of 501.64 g/mol. Its IUPAC name is N-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-methylbenzenesulfonamide
• PubChem CID: 3669500
• Molecular Formula: C26H23N5O2S2
• Molecular Weight: 501.64 g/mol
• Exact Mass: 501.13
• IUPAC Name: N-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-methylbenzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)NC2c3cccc4cccc(c34)C2Sc2nnc3nc(C)cc(C)n23)cc1
• InChI: InChI=1S/C26H23N5O2S2/c1-15-10-12-19(13-11-15)35(32,33)30-23-20-8-4-6-18-7-5-9-21(22(18)20)24(23)34-26-29-28-25-27-16(2)14-17(3)31(25)26/h4-14,23-24,30H,1-3H3
• InChIKey: OWNVTJLSUYRMHD-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 89.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.64
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-methylbenzenesulfonamide?

The IUPAC name of N-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-methylbenzenesulfonamide (CID 3669500) is N-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-methylbenzenesulfonamide.

What is the SMILES notation for N-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-methylbenzenesulfonamide?

The canonical SMILES for N-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC2c3cccc4cccc(c34)C2Sc2nnc3nc(C)cc(C)n23)cc1.

What is the InChIKey of N-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-methylbenzenesulfonamide?

The InChIKey is OWNVTJLSUYRMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2S2/c1-15-10-12-19(13-11-15)35(32,33)30-23-20-8-4-6-18-7-5-9-21(22(18)20)24(23)34-26-29-28-25-27-16(2)14-17(3)31(25)26/h4-14,23-24,30H,1-3H3.

What are the key properties of N-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-methylbenzenesulfonamide?

N-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-methylbenzenesulfonamide has a molecular weight of 501.64 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 3669500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).