4-ethyl-3-[2-(propylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one

C14H20N4OS — CID 63807391

IUPAC4-ethyl-3-[2-(propylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCCNCc1ccccc1Sc1n[nH]c(=O)n1CC
InChIInChI=1S/C14H20N4OS/c1-3-9-15-10-11-7-5-6-8-12(11)20-14-17-16-13(19)18(14)4-2/h5-8,15H,3-4,9-10H2,1-2H3,(H,16,19)
InChIKeyVEAJLNMOIKJRHD-UHFFFAOYSA-N
MW292.41 g/mol
LogP2.24
Rot. Bonds7

About 4-ethyl-3-[2-(propylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one

4-ethyl-3-[2-(propylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 63807391) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 4-ethyl-3-[2-(propylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[2-(propylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID63807391
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name4-ethyl-3-[2-(propylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCCNCc1ccccc1Sc1n[nH]c(=O)n1CC
InChIInChI=1S/C14H20N4OS/c1-3-9-15-10-11-7-5-6-8-12(11)20-14-17-16-13(19)18(14)4-2/h5-8,15H,3-4,9-10H2,1-2H3,(H,16,19)
InChIKeyVEAJLNMOIKJRHD-UHFFFAOYSA-N
XLogP2.24
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 52.24
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-[[5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one
CID 80651650
3-[2-[(1R)-1-aminopropyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 103959569
4-ethyl-3-[2-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one
CID 62884311
3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 114864553
3-[2-(ethylaminomethyl)-4-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 63809151
4-ethyl-3-[2-hydroxy-3-(propylamino)propyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 62883244
3-(4-chlorophthalazin-1-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62883949
N-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine
CID 63809843
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
CID 55239148
4-ethyl-3-[4-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 62883423
3-[2-[(cyclopropylamino)methyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 63808090
3-[2-(2-aminopropyl)-4-fluorophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 63820369

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[2-(propylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[2-(propylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 63807391) is 4-ethyl-3-[2-(propylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[2-(propylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[2-(propylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one is CCCNCc1ccccc1Sc1n[nH]c(=O)n1CC.
What is the InChIKey of 4-ethyl-3-[2-(propylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is VEAJLNMOIKJRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-3-9-15-10-11-7-5-6-8-12(11)20-14-17-16-13(19)18(14)4-2/h5-8,15H,3-4,9-10H2,1-2H3,(H,16,19).
What are the key properties of 4-ethyl-3-[2-(propylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-ethyl-3-[2-(propylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 292.41 g/mol, XLogP of 2.24, 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-(propylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 63807391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).