2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylpentanoic acid

C25H38N4O4S — CID 68811779

IUPAC2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylpentanoic acid
SMILESCCCCCCCn1c(=O)c(NCCc2ccc(SC(C)(CCC)C(=O)O)cc2)nn(C)c1=O
InChIInChI=1S/C25H38N4O4S/c1-5-7-8-9-10-18-29-22(30)21(27-28(4)24(29)33)26-17-15-19-11-13-20(14-12-19)34-25(3,16-6-2)23(31)32/h11-14H,5-10,15-18H2,1-4H3,(H,26,27)(H,31,32)
InChIKeyNPBBBHFWYUNOFI-UHFFFAOYSA-N
MW490.67 g/mol
LogP4.30
Rot. Bonds15

About 2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylpentanoic acid

2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylpentanoic acid (PubChem CID 68811779) has the molecular formula C25H38N4O4S and a molecular weight of 490.67 g/mol. Its IUPAC name is 2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylpentanoic acid
PubChem CID68811779
Molecular FormulaC25H38N4O4S
Molecular Weight490.67 g/mol
Exact Mass490.26
IUPAC Name2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylpentanoic acid
SMILESCCCCCCCn1c(=O)c(NCCc2ccc(SC(C)(CCC)C(=O)O)cc2)nn(C)c1=O
InChIInChI=1S/C25H38N4O4S/c1-5-7-8-9-10-18-29-22(30)21(27-28(4)24(29)33)26-17-15-19-11-13-20(14-12-19)34-25(3,16-6-2)23(31)32/h11-14H,5-10,15-18H2,1-4H3,(H,26,27)(H,31,32)
InChIKeyNPBBBHFWYUNOFI-UHFFFAOYSA-N
XLogP4.30
TPSA106.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.67
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylbutanoate
CID 143286169
ethyl 2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoate
CID 59298847
ethyl 2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propyl]phenyl]sulfanyl-2-methylpropanoate
CID 68580865
2-[4-[2-[(2-heptyl-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid
CID 11626792
2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propoxy]phenoxy]-2-methylpentanoic acid
CID 68810702
2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propoxy]phenoxy]-2-methylpropanoic acid
CID 68810276
ethyl 2-[4-[2-[(2,4-diheptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 59298839
2-methyl-2-[3-[2-[[2-methyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]ethyl]phenoxy]propanoic acid
CID 68811103
ethyl 2-[3-[4-[(2-benzyl-4-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butyl]phenyl]sulfanyl-2-methylpropanoate
CID 59298846
2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]ethyl]phenoxy]-2-methylpropanoic acid
CID 68811676
2-[3-[3-[(2-benzyl-4-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propyl]phenoxy]-2-methylpropanoic acid
CID 68809827
4-heptyl-6-(3-hydroxypropylamino)-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione
CID 68811737

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylpentanoic acid?
The IUPAC name of 2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylpentanoic acid (CID 68811779) is 2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylpentanoic acid.
What is the SMILES notation for 2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylpentanoic acid?
The canonical SMILES for 2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylpentanoic acid is CCCCCCCn1c(=O)c(NCCc2ccc(SC(C)(CCC)C(=O)O)cc2)nn(C)c1=O.
What is the InChIKey of 2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylpentanoic acid?
The InChIKey is NPBBBHFWYUNOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O4S/c1-5-7-8-9-10-18-29-22(30)21(27-28(4)24(29)33)26-17-15-19-11-13-20(14-12-19)34-25(3,16-6-2)23(31)32/h11-14H,5-10,15-18H2,1-4H3,(H,26,27)(H,31,32).
What are the key properties of 2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylpentanoic acid?
2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylpentanoic acid has a molecular weight of 490.67 g/mol, XLogP of 4.30, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylpentanoic acid is sourced from PubChem (CID 68811779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).