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

C13H19N5OS — CID 80651650

IUPAC4-ethyl-3-[[5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCNCc1ccc(Sc2n[nH]c(=O)n2CC)nc1
InChIInChI=1S/C13H19N5OS/c1-3-7-14-8-10-5-6-11(15-9-10)20-13-17-16-12(19)18(13)4-2/h5-6,9,14H,3-4,7-8H2,1-2H3,(H,16,19)
InChIKeyBKRYIKUYTOLBKF-UHFFFAOYSA-N
MW293.40 g/mol
LogP1.64
Rot. Bonds7

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

4-ethyl-3-[[5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 80651650) has the molecular formula C13H19N5OS and a molecular weight of 293.40 g/mol. Its IUPAC name is 4-ethyl-3-[[5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[[5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID80651650
Molecular FormulaC13H19N5OS
Molecular Weight293.40 g/mol
Exact Mass293.13
IUPAC Name4-ethyl-3-[[5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCNCc1ccc(Sc2n[nH]c(=O)n2CC)nc1
InChIInChI=1S/C13H19N5OS/c1-3-7-14-8-10-5-6-11(15-9-10)20-13-17-16-12(19)18(13)4-2/h5-6,9,14H,3-4,7-8H2,1-2H3,(H,16,19)
InChIKeyBKRYIKUYTOLBKF-UHFFFAOYSA-N
XLogP1.64
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-ethyl-3-[[5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

4-ethyl-3-[2-(propylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 63807391
N-[[6-(4-fluorophenyl)sulfanyl-3-pyridinyl]methyl]propan-1-amine
CID 80639944
N-[(6-methylsulfanyl-3-pyridinyl)methyl]propan-1-amine
CID 80651243
3-[[5-(2-aminobutyl)-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 80639454
4-ethyl-3-[2-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one
CID 62884311
4-ethyl-3-[2-methyl-6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 80892160
N-[[6-(3-methylphenyl)sulfanyl-3-pyridinyl]methyl]propan-1-amine
CID 80650829
N-[[6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-pyridinyl]methyl]propan-1-amine
CID 115383866
3-[(6-bromo-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 63963474
N-[[6-(2,5-dichlorophenyl)sulfanyl-3-pyridinyl]methyl]propan-1-amine
CID 80640608
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
CID 55239148
4-ethyl-3-[2-hydroxy-3-(propylamino)propyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 62883244

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[[5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[[5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one (CID 80651650) is 4-ethyl-3-[[5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[[5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[[5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one is CCCNCc1ccc(Sc2n[nH]c(=O)n2CC)nc1.
What is the InChIKey of 4-ethyl-3-[[5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is BKRYIKUYTOLBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5OS/c1-3-7-14-8-10-5-6-11(15-9-10)20-13-17-16-12(19)18(13)4-2/h5-6,9,14H,3-4,7-8H2,1-2H3,(H,16,19).
What are the key properties of 4-ethyl-3-[[5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one?
4-ethyl-3-[[5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 293.40 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[[5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80651650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).