ethyl 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybutanoate

C10H17N3O4S — CID 82775263

IUPACethyl 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CSc1n[nH]c(=O)n1CC
InChIInChI=1S/C10H17N3O4S/c1-3-13-9(16)11-12-10(13)18-6-7(14)5-8(15)17-4-2/h7,14H,3-6H2,1-2H3,(H,11,16)
InChIKeyAIZFAMIDEZAKAX-UHFFFAOYSA-N
MW275.33 g/mol
LogP-0.00
Rot. Bonds7

About ethyl 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybutanoate

ethyl 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybutanoate (PubChem CID 82775263) has the molecular formula C10H17N3O4S and a molecular weight of 275.33 g/mol. Its IUPAC name is ethyl 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybutanoate
PubChem CID82775263
Molecular FormulaC10H17N3O4S
Molecular Weight275.33 g/mol
Exact Mass275.09
IUPAC Nameethyl 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CSc1n[nH]c(=O)n1CC
InChIInChI=1S/C10H17N3O4S/c1-3-13-9(16)11-12-10(13)18-6-7(14)5-8(15)17-4-2/h7,14H,3-6H2,1-2H3,(H,11,16)
InChIKeyAIZFAMIDEZAKAX-UHFFFAOYSA-N
XLogP-0.00
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybutanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 62882926
propan-2-yl 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 60626356
methyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 55129335
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanamide
CID 62882754
2-ethoxy-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 63099313
3-(2,2-diethoxyethylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one
CID 55249365
methyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanoate
CID 62883110
4-ethyl-3-[2-hydroxy-3-(propylamino)propyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 62883244
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanimidamide
CID 62882879
4-ethyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 106992457
4-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 63899419
4-ethyl-3-(2-hydroxy-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 60704514

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybutanoate?
The IUPAC name of ethyl 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybutanoate (CID 82775263) is ethyl 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybutanoate.
What is the SMILES notation for ethyl 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybutanoate?
The canonical SMILES for ethyl 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybutanoate is CCOC(=O)CC(O)CSc1n[nH]c(=O)n1CC.
What is the InChIKey of ethyl 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybutanoate?
The InChIKey is AIZFAMIDEZAKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O4S/c1-3-13-9(16)11-12-10(13)18-6-7(14)5-8(15)17-4-2/h7,14H,3-6H2,1-2H3,(H,11,16).
What are the key properties of ethyl 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybutanoate?
ethyl 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybutanoate has a molecular weight of 275.33 g/mol, XLogP of -0.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybutanoate is sourced from PubChem (CID 82775263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).