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

C10H20N4O2S — CID 62883244

IUPAC4-ethyl-3-[2-hydroxy-3-(propylamino)propyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCCNCC(O)CSc1n[nH]c(=O)n1CC
InChIInChI=1S/C10H20N4O2S/c1-3-5-11-6-8(15)7-17-10-13-12-9(16)14(10)4-2/h8,11,15H,3-7H2,1-2H3,(H,12,16)
InChIKeyRVCUHKJITNCAOM-UHFFFAOYSA-N
MW260.36 g/mol
LogP0.04
Rot. Bonds8

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

4-ethyl-3-[2-hydroxy-3-(propylamino)propyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 62883244) has the molecular formula C10H20N4O2S and a molecular weight of 260.36 g/mol. Its IUPAC name is 4-ethyl-3-[2-hydroxy-3-(propylamino)propyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[2-hydroxy-3-(propylamino)propyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID62883244
Molecular FormulaC10H20N4O2S
Molecular Weight260.36 g/mol
Exact Mass260.13
IUPAC Name4-ethyl-3-[2-hydroxy-3-(propylamino)propyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCCNCC(O)CSc1n[nH]c(=O)n1CC
InChIInChI=1S/C10H20N4O2S/c1-3-5-11-6-8(15)7-17-10-13-12-9(16)14(10)4-2/h8,11,15H,3-7H2,1-2H3,(H,12,16)
InChIKeyRVCUHKJITNCAOM-UHFFFAOYSA-N
XLogP0.04
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-hydroxy-3-(propylamino)propyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[2-hydroxy-3-(propylamino)propyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 62883244) is 4-ethyl-3-[2-hydroxy-3-(propylamino)propyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[2-hydroxy-3-(propylamino)propyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[2-hydroxy-3-(propylamino)propyl]sulfanyl-1H-1,2,4-triazol-5-one is CCCNCC(O)CSc1n[nH]c(=O)n1CC.
What is the InChIKey of 4-ethyl-3-[2-hydroxy-3-(propylamino)propyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is RVCUHKJITNCAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4O2S/c1-3-5-11-6-8(15)7-17-10-13-12-9(16)14(10)4-2/h8,11,15H,3-7H2,1-2H3,(H,12,16).
What are the key properties of 4-ethyl-3-[2-hydroxy-3-(propylamino)propyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-ethyl-3-[2-hydroxy-3-(propylamino)propyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 260.36 g/mol, XLogP of 0.04, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[2-hydroxy-3-(propylamino)propyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62883244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).