2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxyethyl)butanamide

C24H28N4O2S — CID 6415329

IUPAC2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxyethyl)butanamide
SMILESCCC(Sc1nnc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)n1)C(=O)NCCOC
InChIInChI=1S/C24H28N4O2S/c1-5-20(23(29)25-14-15-30-4)31-24-26-21(18-10-6-16(2)7-11-18)22(27-28-24)19-12-8-17(3)9-13-19/h6-13,20H,5,14-15H2,1-4H3,(H,25,29)
InChIKeyMYTVQRYPZBGIIJ-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.46
Rot. Bonds9

About 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxyethyl)butanamide

2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxyethyl)butanamide (PubChem CID 6415329) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxyethyl)butanamide.

Molecular Properties

Compound Name2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxyethyl)butanamide
PubChem CID6415329
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxyethyl)butanamide
SMILESCCC(Sc1nnc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)n1)C(=O)NCCOC
InChIInChI=1S/C24H28N4O2S/c1-5-20(23(29)25-14-15-30-4)31-24-26-21(18-10-6-16(2)7-11-18)22(27-28-24)19-12-8-17(3)9-13-19/h6-13,20H,5,14-15H2,1-4H3,(H,25,29)
InChIKeyMYTVQRYPZBGIIJ-UHFFFAOYSA-N
XLogP4.46
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxyethyl)butanamide?
The IUPAC name of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxyethyl)butanamide (CID 6415329) is 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxyethyl)butanamide.
What is the SMILES notation for 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxyethyl)butanamide?
The canonical SMILES for 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxyethyl)butanamide is CCC(Sc1nnc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)n1)C(=O)NCCOC.
What is the InChIKey of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxyethyl)butanamide?
The InChIKey is MYTVQRYPZBGIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-5-20(23(29)25-14-15-30-4)31-24-26-21(18-10-6-16(2)7-11-18)22(27-28-24)19-12-8-17(3)9-13-19/h6-13,20H,5,14-15H2,1-4H3,(H,25,29).
What are the key properties of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxyethyl)butanamide?
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxyethyl)butanamide has a molecular weight of 436.58 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxyethyl)butanamide is sourced from PubChem (CID 6415329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).