4-ethyl-3-[2-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one

C9H18N4OS — CID 62884311

IUPAC4-ethyl-3-[2-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCNCCSc1n[nH]c(=O)n1CC
InChIInChI=1S/C9H18N4OS/c1-3-5-10-6-7-15-9-12-11-8(14)13(9)4-2/h10H,3-7H2,1-2H3,(H,11,14)
InChIKeyKGJLCGVALLZVCA-UHFFFAOYSA-N
MW230.34 g/mol
LogP0.68
Rot. Bonds7

About 4-ethyl-3-[2-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one

4-ethyl-3-[2-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 62884311) has the molecular formula C9H18N4OS and a molecular weight of 230.34 g/mol. Its IUPAC name is 4-ethyl-3-[2-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[2-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID62884311
Molecular FormulaC9H18N4OS
Molecular Weight230.34 g/mol
Exact Mass230.12
IUPAC Name4-ethyl-3-[2-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCNCCSc1n[nH]c(=O)n1CC
InChIInChI=1S/C9H18N4OS/c1-3-5-10-6-7-15-9-12-11-8(14)13(9)4-2/h10H,3-7H2,1-2H3,(H,11,14)
InChIKeyKGJLCGVALLZVCA-UHFFFAOYSA-N
XLogP0.68
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-3-[2-hydroxy-3-(propylamino)propyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 62883244
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid
CID 55144175
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)butanenitrile
CID 55129048
3-(9-bromononylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one
CID 105343474
3-[2-(tert-butylamino)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 62882908
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid
CID 62882396
4-ethyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-one
CID 60626329
4-ethyl-3-[2-(propylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 63807391
4-ethyl-3-[[5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one
CID 80651650
3-[2-(ethylamino)ethylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62883270
2-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 63033831
2-(ethylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanenitrile
CID 62884326

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[2-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[2-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one (CID 62884311) is 4-ethyl-3-[2-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[2-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[2-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one is CCCNCCSc1n[nH]c(=O)n1CC.
What is the InChIKey of 4-ethyl-3-[2-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is KGJLCGVALLZVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4OS/c1-3-5-10-6-7-15-9-12-11-8(14)13(9)4-2/h10H,3-7H2,1-2H3,(H,11,14).
What are the key properties of 4-ethyl-3-[2-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one?
4-ethyl-3-[2-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 230.34 g/mol, XLogP of 0.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[2-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62884311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).