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

C14H28N4OS — CID 106808361

IUPAC4-propyl-3-[4-(propylamino)hexylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCNC(CC)CCCSc1n[nH]c(=O)n1CCC
InChIInChI=1S/C14H28N4OS/c1-4-9-15-12(6-3)8-7-11-20-14-17-16-13(19)18(14)10-5-2/h12,15H,4-11H2,1-3H3,(H,16,19)
InChIKeyWRONGDLKVKLXMC-UHFFFAOYSA-N
MW300.47 g/mol
LogP2.63
Rot. Bonds11

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

4-propyl-3-[4-(propylamino)hexylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 106808361) has the molecular formula C14H28N4OS and a molecular weight of 300.47 g/mol. Its IUPAC name is 4-propyl-3-[4-(propylamino)hexylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-propyl-3-[4-(propylamino)hexylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID106808361
Molecular FormulaC14H28N4OS
Molecular Weight300.47 g/mol
Exact Mass300.20
IUPAC Name4-propyl-3-[4-(propylamino)hexylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCNC(CC)CCCSc1n[nH]c(=O)n1CCC
InChIInChI=1S/C14H28N4OS/c1-4-9-15-12(6-3)8-7-11-20-14-17-16-13(19)18(14)10-5-2/h12,15H,4-11H2,1-3H3,(H,16,19)
InChIKeyWRONGDLKVKLXMC-UHFFFAOYSA-N
XLogP2.63
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 52.63
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

3-[3-methoxy-2-(propylamino)propyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 107511387
2-methyl-3-[4-(propylamino)hexylsulfanyl]-1H-1,2,4-triazine-5,6-dione
CID 107784492
4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 8626684
3-[4-(ethylamino)hexylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 106808363
4-methyl-3-[2-(propylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one
CID 64634734
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 7455556
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid
CID 55144175
3-[2-(tert-butylamino)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 62882908
3-[2-cyclopentyl-2-(propylamino)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 104755579
3-(2-methylpropylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 78765597
N'-hydroxy-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide
CID 76975727
N,N-diethyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 8628349

Frequently Asked Questions

What is the IUPAC name of 4-propyl-3-[4-(propylamino)hexylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-propyl-3-[4-(propylamino)hexylsulfanyl]-1H-1,2,4-triazol-5-one (CID 106808361) is 4-propyl-3-[4-(propylamino)hexylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-propyl-3-[4-(propylamino)hexylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-propyl-3-[4-(propylamino)hexylsulfanyl]-1H-1,2,4-triazol-5-one is CCCNC(CC)CCCSc1n[nH]c(=O)n1CCC.
What is the InChIKey of 4-propyl-3-[4-(propylamino)hexylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is WRONGDLKVKLXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4OS/c1-4-9-15-12(6-3)8-7-11-20-14-17-16-13(19)18(14)10-5-2/h12,15H,4-11H2,1-3H3,(H,16,19).
What are the key properties of 4-propyl-3-[4-(propylamino)hexylsulfanyl]-1H-1,2,4-triazol-5-one?
4-propyl-3-[4-(propylamino)hexylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 300.47 g/mol, XLogP of 2.63, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-3-[4-(propylamino)hexylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106808361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).