N-[2-(3-butylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide

C15H18N4O2S — CID 135401722

IUPACN-[2-(3-butylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide
SMILESCCCCSc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1
InChIInChI=1S/C15H18N4O2S/c1-3-4-9-22-15-17-14(21)13(18-19-15)11-7-5-6-8-12(11)16-10(2)20/h5-8H,3-4,9H2,1-2H3,(H,16,20)(H,17,19,21)
InChIKeyQFNVRQFVZRSSFW-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.68
Rot. Bonds6

About N-[2-(3-butylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide

N-[2-(3-butylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide (PubChem CID 135401722) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is N-[2-(3-butylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-(3-butylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide
PubChem CID135401722
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC NameN-[2-(3-butylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide
SMILESCCCCSc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1
InChIInChI=1S/C15H18N4O2S/c1-3-4-9-22-15-17-14(21)13(18-19-15)11-7-5-6-8-12(11)16-10(2)20/h5-8H,3-4,9H2,1-2H3,(H,16,20)(H,17,19,21)
InChIKeyQFNVRQFVZRSSFW-UHFFFAOYSA-N
XLogP2.68
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-(3-butylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-butylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide?
The IUPAC name of N-[2-(3-butylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide (CID 135401722) is N-[2-(3-butylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide.
What is the SMILES notation for N-[2-(3-butylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide?
The canonical SMILES for N-[2-(3-butylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide is CCCCSc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1.
What is the InChIKey of N-[2-(3-butylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide?
The InChIKey is QFNVRQFVZRSSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-3-4-9-22-15-17-14(21)13(18-19-15)11-7-5-6-8-12(11)16-10(2)20/h5-8H,3-4,9H2,1-2H3,(H,16,20)(H,17,19,21).
What are the key properties of N-[2-(3-butylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide?
N-[2-(3-butylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide has a molecular weight of 318.40 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-butylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]acetamide is sourced from PubChem (CID 135401722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).