N,N-diethyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide

C13H24N4O2S — CID 8628349

IUPACN,N-diethyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide
SMILESCCCn1c(SCCCC(=O)N(CC)CC)n[nH]c1=O
InChIInChI=1S/C13H24N4O2S/c1-4-9-17-12(19)14-15-13(17)20-10-7-8-11(18)16(5-2)6-3/h4-10H2,1-3H3,(H,14,19)
InChIKeyNLDCFPOCJBNXFA-UHFFFAOYSA-N
MW300.43 g/mol
LogP1.72
Rot. Bonds9

About N,N-diethyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide

N,N-diethyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide (PubChem CID 8628349) has the molecular formula C13H24N4O2S and a molecular weight of 300.43 g/mol. Its IUPAC name is N,N-diethyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide
PubChem CID8628349
Molecular FormulaC13H24N4O2S
Molecular Weight300.43 g/mol
Exact Mass300.16
IUPAC NameN,N-diethyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide
SMILESCCCn1c(SCCCC(=O)N(CC)CC)n[nH]c1=O
InChIInChI=1S/C13H24N4O2S/c1-4-9-17-12(19)14-15-13(17)20-10-7-8-11(18)16(5-2)6-3/h4-10H2,1-3H3,(H,14,19)
InChIKeyNLDCFPOCJBNXFA-UHFFFAOYSA-N
XLogP1.72
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-hydroxy-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide
CID 76975727
4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 8626684
3-(2-oxopentylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 62883784
2,2-dimethyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 65253430
2-ethyl-2-(methylamino)-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
CID 106807518
3-(2-methylpropylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 78765597
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 7455556
3-[2-(tert-butylamino)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 62882908
4-propyl-3-[4-(propylamino)hexylsulfanyl]-1H-1,2,4-triazol-5-one
CID 106808361
3-(2,2-diethoxyethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 63630277
3-[3-(4-chlorophenoxy)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 8950806
N'-hydroxy-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide
CID 76873092

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The IUPAC name of N,N-diethyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide (CID 8628349) is N,N-diethyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide.
What is the SMILES notation for N,N-diethyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The canonical SMILES for N,N-diethyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide is CCCn1c(SCCCC(=O)N(CC)CC)n[nH]c1=O.
What is the InChIKey of N,N-diethyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The InChIKey is NLDCFPOCJBNXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S/c1-4-9-17-12(19)14-15-13(17)20-10-7-8-11(18)16(5-2)6-3/h4-10H2,1-3H3,(H,14,19).
What are the key properties of N,N-diethyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide?
N,N-diethyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide has a molecular weight of 300.43 g/mol, XLogP of 1.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide is sourced from PubChem (CID 8628349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).