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

C25H30N4OS — CID 6415331

IUPAC2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)Sc1nnc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)n1
InChIInChI=1S/C25H30N4OS/c1-5-7-16-26-24(30)21(6-2)31-25-27-22(19-12-8-17(3)9-13-19)23(28-29-25)20-14-10-18(4)11-15-20/h8-15,21H,5-7,16H2,1-4H3,(H,26,30)
InChIKeyLXTMOTFDGPSMPW-UHFFFAOYSA-N
MW434.61 g/mol
LogP5.61
Rot. Bonds9

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

2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butylbutanamide (PubChem CID 6415331) has the molecular formula C25H30N4OS and a molecular weight of 434.61 g/mol. Its IUPAC name is 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butylbutanamide.

Molecular Properties

Compound Name2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butylbutanamide
PubChem CID6415331
Molecular FormulaC25H30N4OS
Molecular Weight434.61 g/mol
Exact Mass434.21
IUPAC Name2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)Sc1nnc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)n1
InChIInChI=1S/C25H30N4OS/c1-5-7-16-26-24(30)21(6-2)31-25-27-22(19-12-8-17(3)9-13-19)23(28-29-25)20-14-10-18(4)11-15-20/h8-15,21H,5-7,16H2,1-4H3,(H,26,30)
InChIKeyLXTMOTFDGPSMPW-UHFFFAOYSA-N
XLogP5.61
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-butylbutanamide?
The IUPAC name of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butylbutanamide (CID 6415331) is 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butylbutanamide.
What is the SMILES notation for 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butylbutanamide?
The canonical SMILES for 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butylbutanamide is CCCCNC(=O)C(CC)Sc1nnc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)n1.
What is the InChIKey of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butylbutanamide?
The InChIKey is LXTMOTFDGPSMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4OS/c1-5-7-16-26-24(30)21(6-2)31-25-27-22(19-12-8-17(3)9-13-19)23(28-29-25)20-14-10-18(4)11-15-20/h8-15,21H,5-7,16H2,1-4H3,(H,26,30).
What are the key properties of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butylbutanamide?
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butylbutanamide has a molecular weight of 434.61 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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-butylbutanamide is sourced from PubChem (CID 6415331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).