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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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).