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

C11H19N5O3S — CID 61468927

IUPACethyl 4-[[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CSc1nnc(N)n1C
InChIInChI=1S/C11H19N5O3S/c1-3-19-9(18)5-4-6-13-8(17)7-20-11-15-14-10(12)16(11)2/h3-7H2,1-2H3,(H2,12,14)(H,13,17)
InChIKeyFSBZLLNUDQGNER-UHFFFAOYSA-N
MW301.37 g/mol
LogP-0.05
Rot. Bonds8

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

ethyl 4-[[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate (PubChem CID 61468927) has the molecular formula C11H19N5O3S and a molecular weight of 301.37 g/mol. Its IUPAC name is ethyl 4-[[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
PubChem CID61468927
Molecular FormulaC11H19N5O3S
Molecular Weight301.37 g/mol
Exact Mass301.12
IUPAC Nameethyl 4-[[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CSc1nnc(N)n1C
InChIInChI=1S/C11H19N5O3S/c1-3-19-9(18)5-4-6-13-8(17)7-20-11-15-14-10(12)16(11)2/h3-7H2,1-2H3,(H2,12,14)(H,13,17)
InChIKeyFSBZLLNUDQGNER-UHFFFAOYSA-N
XLogP-0.05
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 4-[[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate
CID 16518287
ethyl 4-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]butanoate
CID 51139099
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopropylmethyl)acetamide
CID 61468169
ethyl 4-[[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
CID 18275737
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 47158239
ethyl 4-[[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]amino]butanoate
CID 78909876
ethyl 4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoate
CID 60625103
ethyl 4-[[2-(4-amino-3-methylphenyl)sulfanylacetyl]amino]butanoate
CID 79126751
ethyl 4-[[2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate
CID 2402008
ethyl 4-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]butanoate
CID 16536992
methyl 4-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate
CID 9343017
N'-acetyl-2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 61468986

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate (CID 61468927) is ethyl 4-[[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate is CCOC(=O)CCCNC(=O)CSc1nnc(N)n1C.
What is the InChIKey of ethyl 4-[[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate?
The InChIKey is FSBZLLNUDQGNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3S/c1-3-19-9(18)5-4-6-13-8(17)7-20-11-15-14-10(12)16(11)2/h3-7H2,1-2H3,(H2,12,14)(H,13,17).
What are the key properties of ethyl 4-[[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate?
ethyl 4-[[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate has a molecular weight of 301.37 g/mol, XLogP of -0.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate is sourced from PubChem (CID 61468927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).