butyl 4-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C21H24N4O4S — CID 29322147

IUPACbutyl 4-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2C)cc1
InChIInChI=1S/C21H24N4O4S/c1-4-5-11-29-20(27)15-6-8-16(9-7-15)22-18(26)13-30-21-24-23-19(25(21)3)17-10-12-28-14(17)2/h6-10,12H,4-5,11,13H2,1-3H3,(H,22,26)
InChIKeyORCANDSJDWMAGC-UHFFFAOYSA-N
MW428.51 g/mol
LogP4.07
Rot. Bonds9

About butyl 4-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

butyl 4-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 29322147) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is butyl 4-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID29322147
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Namebutyl 4-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2C)cc1
InChIInChI=1S/C21H24N4O4S/c1-4-5-11-29-20(27)15-6-8-16(9-7-15)22-18(26)13-30-21-24-23-19(25(21)3)17-10-12-28-14(17)2/h6-10,12H,4-5,11,13H2,1-3H3,(H,22,26)
InChIKeyORCANDSJDWMAGC-UHFFFAOYSA-N
XLogP4.07
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

methyl 4-[[2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3213782
N-[4-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide
CID 7560957
N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3214022
butyl 4-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
CID 55441352
butyl 4-[[2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2468580
ethyl 4-[[2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 19731862
butyl 4-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 22781096
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 29312169
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 8807218
ethyl 3-[[2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 648408
butyl 4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 55518313
dimethyl 5-[[2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 19726381

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 29322147) is butyl 4-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2C)cc1.
What is the InChIKey of butyl 4-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is ORCANDSJDWMAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-4-5-11-29-20(27)15-6-8-16(9-7-15)22-18(26)13-30-21-24-23-19(25(21)3)17-10-12-28-14(17)2/h6-10,12H,4-5,11,13H2,1-3H3,(H,22,26).
What are the key properties of butyl 4-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
butyl 4-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 428.51 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 29322147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).