4-ethyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one

C11H21N3O4S — CID 106992457

IUPAC4-ethyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCC(O)COC(C)COC)n[nH]c1=O
InChIInChI=1S/C11H21N3O4S/c1-4-14-10(16)12-13-11(14)19-7-9(15)6-18-8(2)5-17-3/h8-9,15H,4-7H2,1-3H3,(H,12,16)
InChIKeyXKLFOHWGABQBEW-UHFFFAOYSA-N
MW291.37 g/mol
LogP0.10
Rot. Bonds9

About 4-ethyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one

4-ethyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 106992457) has the molecular formula C11H21N3O4S and a molecular weight of 291.37 g/mol. Its IUPAC name is 4-ethyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID106992457
Molecular FormulaC11H21N3O4S
Molecular Weight291.37 g/mol
Exact Mass291.13
IUPAC Name4-ethyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCC(O)COC(C)COC)n[nH]c1=O
InChIInChI=1S/C11H21N3O4S/c1-4-14-10(16)12-13-11(14)19-7-9(15)6-18-8(2)5-17-3/h8-9,15H,4-7H2,1-3H3,(H,12,16)
InChIKeyXKLFOHWGABQBEW-UHFFFAOYSA-N
XLogP0.10
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-ethyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

4-cyclopropyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 106992459
ethyl 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybutanoate
CID 82775263
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
propan-2-yl 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 60626356
4-ethyl-3-[2-hydroxy-3-(propylamino)propyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 62883244
methyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 55129335
4-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 63899419
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-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanimidamide
CID 62882879
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 4-ethyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 106992457) is 4-ethyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one is CCn1c(SCC(O)COC(C)COC)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is XKLFOHWGABQBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4S/c1-4-14-10(16)12-13-11(14)19-7-9(15)6-18-8(2)5-17-3/h8-9,15H,4-7H2,1-3H3,(H,12,16).
What are the key properties of 4-ethyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-ethyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 291.37 g/mol, XLogP of 0.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106992457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).