butyl 3-[[5-oxo-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-3-yl]amino]benzoate

C19H20N4O3S — CID 136779131

IUPACbutyl 3-[[5-oxo-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-3-yl]amino]benzoate
SMILESCCCCOC(=O)c1cccc(Nc2nnc(Cc3cccs3)c(=O)[nH]2)c1
InChIInChI=1S/C19H20N4O3S/c1-2-3-9-26-18(25)13-6-4-7-14(11-13)20-19-21-17(24)16(22-23-19)12-15-8-5-10-27-15/h4-8,10-11H,2-3,9,12H2,1H3,(H2,20,21,23,24)
InChIKeyVKQWKVZAIZIPKW-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.52
Rot. Bonds8

About butyl 3-[[5-oxo-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-3-yl]amino]benzoate

butyl 3-[[5-oxo-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-3-yl]amino]benzoate (PubChem CID 136779131) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is butyl 3-[[5-oxo-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-3-yl]amino]benzoate.

Molecular Properties

Compound Namebutyl 3-[[5-oxo-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-3-yl]amino]benzoate
PubChem CID136779131
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Namebutyl 3-[[5-oxo-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-3-yl]amino]benzoate
SMILESCCCCOC(=O)c1cccc(Nc2nnc(Cc3cccs3)c(=O)[nH]2)c1
InChIInChI=1S/C19H20N4O3S/c1-2-3-9-26-18(25)13-6-4-7-14(11-13)20-19-21-17(24)16(22-23-19)12-15-8-5-10-27-15/h4-8,10-11H,2-3,9,12H2,1H3,(H2,20,21,23,24)
InChIKeyVKQWKVZAIZIPKW-UHFFFAOYSA-N
XLogP3.52
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl 3-[[5-oxo-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-3-yl]amino]benzoate 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

3-(3-propoxyanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136778645
butyl 3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate
CID 136779119
butyl 3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate
CID 136779121
butyl 3-(4-aminobutylamino)benzoate
CID 117097372
butyl 3-carbamoylbenzoate
CID 112725414
butyl 3-(pyridine-4-carbonylamino)benzoate
CID 19171649
propyl 3-(butoxycarbonylamino)benzoate
CID 19172785
butyl 3-(3-hydroxypropylamino)benzoate
CID 82096520
dodecyl 3-(chloroamino)benzoate
CID 88633538
butyl 3-[2-(dimethylamino)ethylamino]benzoate
CID 82096521
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
butyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate
CID 112724842

Frequently Asked Questions

What is the IUPAC name of butyl 3-[[5-oxo-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-3-yl]amino]benzoate?
The IUPAC name of butyl 3-[[5-oxo-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-3-yl]amino]benzoate (CID 136779131) is butyl 3-[[5-oxo-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-3-yl]amino]benzoate.
What is the SMILES notation for butyl 3-[[5-oxo-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-3-yl]amino]benzoate?
The canonical SMILES for butyl 3-[[5-oxo-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-3-yl]amino]benzoate is CCCCOC(=O)c1cccc(Nc2nnc(Cc3cccs3)c(=O)[nH]2)c1.
What is the InChIKey of butyl 3-[[5-oxo-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-3-yl]amino]benzoate?
The InChIKey is VKQWKVZAIZIPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-2-3-9-26-18(25)13-6-4-7-14(11-13)20-19-21-17(24)16(22-23-19)12-15-8-5-10-27-15/h4-8,10-11H,2-3,9,12H2,1H3,(H2,20,21,23,24).
What are the key properties of butyl 3-[[5-oxo-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-3-yl]amino]benzoate?
butyl 3-[[5-oxo-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-3-yl]amino]benzoate has a molecular weight of 384.46 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[[5-oxo-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-3-yl]amino]benzoate is sourced from PubChem (CID 136779131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).