ethyl 5-[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C27H26N4O3S — CID 6411286

About ethyl 5-[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 6411286) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is ethyl 5-[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• PubChem CID: 6411286
• Molecular Formula: C27H26N4O3S
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.17
• IUPAC Name: ethyl 5-[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• SMILES: CCOC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1C
• InChI: InChI=1S/C27H26N4O3S/c1-5-34-26(33)21-16(2)22(28-17(21)3)25(32)18(4)35-27-29-23(19-12-8-6-9-13-19)24(30-31-27)20-14-10-7-11-15-20/h6-15,18,28H,5H2,1-4H3
• InChIKey: XNGVUSUCPFENAV-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.60
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The IUPAC name of ethyl 5-[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 6411286) is ethyl 5-[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for ethyl 5-[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for ethyl 5-[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1C.

What is the InChIKey of ethyl 5-[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The InChIKey is XNGVUSUCPFENAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-5-34-26(33)21-16(2)22(28-17(21)3)25(32)18(4)35-27-29-23(19-12-8-6-9-13-19)24(30-31-27)20-14-10-7-11-15-20/h6-15,18,28H,5H2,1-4H3.

What are the key properties of ethyl 5-[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

ethyl 5-[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 486.60 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 6411286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).