ethyl 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate

C12H21N3O2S — CID 67934504

IUPACethyl 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
SMILESCCOC(=O)CCCSc1n[nH]c(C(C)(C)C)n1
InChIInChI=1S/C12H21N3O2S/c1-5-17-9(16)7-6-8-18-11-13-10(14-15-11)12(2,3)4/h5-8H2,1-4H3,(H,13,14,15)
InChIKeyJESPLXFTUCBDHD-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.54
Rot. Bonds6

About ethyl 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate

ethyl 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate (PubChem CID 67934504) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is ethyl 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
PubChem CID67934504
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Nameethyl 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
SMILESCCOC(=O)CCCSc1n[nH]c(C(C)(C)C)n1
InChIInChI=1S/C12H21N3O2S/c1-5-17-9(16)7-6-8-18-11-13-10(14-15-11)12(2,3)4/h5-8H2,1-4H3,(H,13,14,15)
InChIKeyJESPLXFTUCBDHD-UHFFFAOYSA-N
XLogP2.54
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoate
CID 19370933
N-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-chloropropanamide
CID 67829990
ethyl 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanoate
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ethyl 4-pyridin-2-ylsulfanylbutanoate
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CID 3478887
ethyl 2-[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)-methylamino]acetate
CID 107858351
ethyl 6-(1H-imidazol-2-ylsulfanyl)hexanoate
CID 103705443
ethyl 4-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanoate
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ethyl 4-(3-triethoxysilylpropylsulfanyl)butanoate
CID 59305885
ethyl 4-(4-methylphenyl)sulfanylbutanoate
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ethyl 4-(3-methylquinoxalin-2-yl)sulfanylbutanoate
CID 134060289
ethyl 4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-oxobutanoate
CID 113226291

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate?
The IUPAC name of ethyl 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate (CID 67934504) is ethyl 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate.
What is the SMILES notation for ethyl 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate?
The canonical SMILES for ethyl 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate is CCOC(=O)CCCSc1n[nH]c(C(C)(C)C)n1.
What is the InChIKey of ethyl 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate?
The InChIKey is JESPLXFTUCBDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-5-17-9(16)7-6-8-18-11-13-10(14-15-11)12(2,3)4/h5-8H2,1-4H3,(H,13,14,15).
What are the key properties of ethyl 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate?
ethyl 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate has a molecular weight of 271.39 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate is sourced from PubChem (CID 67934504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).