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

C17H23N5O3S — CID 7743099

IUPACethyl 4-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCCc1nnc(SCC(=O)Nc2ccc(C(=O)OCC)cc2)n1N
InChIInChI=1S/C17H23N5O3S/c1-3-5-6-14-20-21-17(22(14)18)26-11-15(23)19-13-9-7-12(8-10-13)16(24)25-4-2/h7-10H,3-6,11,18H2,1-2H3,(H,19,23)
InChIKeyZZAWALHVVYJSJK-UHFFFAOYSA-N
MW377.47 g/mol
LogP2.24
Rot. Bonds9

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

ethyl 4-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 7743099) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID7743099
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Nameethyl 4-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCCc1nnc(SCC(=O)Nc2ccc(C(=O)OCC)cc2)n1N
InChIInChI=1S/C17H23N5O3S/c1-3-5-6-14-20-21-17(22(14)18)26-11-15(23)19-13-9-7-12(8-10-13)16(24)25-4-2/h7-10H,3-6,11,18H2,1-2H3,(H,19,23)
InChIKeyZZAWALHVVYJSJK-UHFFFAOYSA-N
XLogP2.24
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[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

2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 7732261
2-[(4-amino-5-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 7303391
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 7743076
butyl 3-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7743037
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylacetamide
CID 7743131
2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-hydroxyphenyl)acetamide
CID 7746442
ethyl 4-[[2-[(5-ethyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 19716857
methyl 4-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 7746474
ethyl 4-[[2-[[5-(2-anilino-2-oxoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126358790
ethyl 4-[[2-[[5-[(2,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 19643359
butyl 4-[[2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2468580
butyl 4-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
CID 55441352

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 7743099) is ethyl 4-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is CCCCc1nnc(SCC(=O)Nc2ccc(C(=O)OCC)cc2)n1N.
What is the InChIKey of ethyl 4-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is ZZAWALHVVYJSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-3-5-6-14-20-21-17(22(14)18)26-11-15(23)19-13-9-7-12(8-10-13)16(24)25-4-2/h7-10H,3-6,11,18H2,1-2H3,(H,19,23).
What are the key properties of ethyl 4-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 377.47 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 7743099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).