butyl 2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate

C17H21N5O4S — CID 39757578

IUPACbutyl 2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)CSc1nnc(C)c(=O)n1N
InChIInChI=1S/C17H21N5O4S/c1-3-4-9-26-16(25)12-7-5-6-8-13(12)19-14(23)10-27-17-21-20-11(2)15(24)22(17)18/h5-8H,3-4,9-10,18H2,1-2H3,(H,19,23)
InChIKeyIYLUXSNQVPKLBX-UHFFFAOYSA-N
MW391.45 g/mol
LogP1.35
Rot. Bonds8

About butyl 2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate

butyl 2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 39757578) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is butyl 2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID39757578
Molecular FormulaC17H21N5O4S
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC Namebutyl 2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)CSc1nnc(C)c(=O)n1N
InChIInChI=1S/C17H21N5O4S/c1-3-4-9-26-16(25)12-7-5-6-8-13(12)19-14(23)10-27-17-21-20-11(2)15(24)22(17)18/h5-8H,3-4,9-10,18H2,1-2H3,(H,19,23)
InChIKeyIYLUXSNQVPKLBX-UHFFFAOYSA-N
XLogP1.35
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze butyl 2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

propyl 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7730927
methyl 2-[[2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7731009
methyl 2-[[2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 7955172
ethyl 2-[[2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 7590630
ethyl 2-[[2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2558994
ethyl 2-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7579576
ethyl 3-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 39757576
2-[[2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 19732673
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide
CID 9274229
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-chloro-2-methylphenyl)acetamide
CID 7846378
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 7846484
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 7846492

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of butyl 2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate (CID 39757578) is butyl 2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for butyl 2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for butyl 2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)CSc1nnc(C)c(=O)n1N.
What is the InChIKey of butyl 2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is IYLUXSNQVPKLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4S/c1-3-4-9-26-16(25)12-7-5-6-8-13(12)19-14(23)10-27-17-21-20-11(2)15(24)22(17)18/h5-8H,3-4,9-10,18H2,1-2H3,(H,19,23).
What are the key properties of butyl 2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate?
butyl 2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 391.45 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 39757578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).