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

C19H27N5O3S — CID 7743037

IUPACbutyl 3-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1cccc(NC(=O)CSc2nnc(CCCC)n2N)c1
InChIInChI=1S/C19H27N5O3S/c1-3-5-10-16-22-23-19(24(16)20)28-13-17(25)21-15-9-7-8-14(12-15)18(26)27-11-6-4-2/h7-9,12H,3-6,10-11,13,20H2,1-2H3,(H,21,25)
InChIKeyRUZFCSILRNDKLG-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.02
Rot. Bonds11

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

butyl 3-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 7743037) has the molecular formula C19H27N5O3S and a molecular weight of 405.52 g/mol. Its IUPAC name is butyl 3-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 3-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID7743037
Molecular FormulaC19H27N5O3S
Molecular Weight405.52 g/mol
Exact Mass405.18
IUPAC Namebutyl 3-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1cccc(NC(=O)CSc2nnc(CCCC)n2N)c1
InChIInChI=1S/C19H27N5O3S/c1-3-5-10-16-22-23-19(24(16)20)28-13-17(25)21-15-9-7-8-14(12-15)18(26)27-11-6-4-2/h7-9,12H,3-6,10-11,13,20H2,1-2H3,(H,21,25)
InChIKeyRUZFCSILRNDKLG-UHFFFAOYSA-N
XLogP3.02
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

ethyl 4-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7743099
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylacetamide
CID 7743131
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 7743076
ethyl 3-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 39757576
propyl 3-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126363235
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 7732261
propyl 3-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7743012
propyl 3-[[2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126351151
propan-2-yl 3-[[2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1021855
2-[(4-amino-5-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 7303391
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide
CID 29179237
propyl 3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126166316

Frequently Asked Questions

What is the IUPAC name of butyl 3-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of butyl 3-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 7743037) is butyl 3-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for butyl 3-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for butyl 3-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is CCCCOC(=O)c1cccc(NC(=O)CSc2nnc(CCCC)n2N)c1.
What is the InChIKey of butyl 3-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is RUZFCSILRNDKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3S/c1-3-5-10-16-22-23-19(24(16)20)28-13-17(25)21-15-9-7-8-14(12-15)18(26)27-11-6-4-2/h7-9,12H,3-6,10-11,13,20H2,1-2H3,(H,21,25).
What are the key properties of butyl 3-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
butyl 3-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 405.52 g/mol, XLogP of 3.02, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 7743037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).