2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)acetamide

C11H17N5O2S — CID 8850242

IUPAC2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)acetamide
SMILESCCCCn1c(SCC(=O)NCCC#N)n[nH]c1=O
InChIInChI=1S/C11H17N5O2S/c1-2-3-7-16-10(18)14-15-11(16)19-8-9(17)13-6-4-5-12/h2-4,6-8H2,1H3,(H,13,17)(H,14,18)
InChIKeyBTTUXJKSBGLUPM-UHFFFAOYSA-N
MW283.36 g/mol
LogP0.49
Rot. Bonds8

About 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)acetamide

2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)acetamide (PubChem CID 8850242) has the molecular formula C11H17N5O2S and a molecular weight of 283.36 g/mol. Its IUPAC name is 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)acetamide
PubChem CID8850242
Molecular FormulaC11H17N5O2S
Molecular Weight283.36 g/mol
Exact Mass283.11
IUPAC Name2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)acetamide
SMILESCCCCn1c(SCC(=O)NCCC#N)n[nH]c1=O
InChIInChI=1S/C11H17N5O2S/c1-2-3-7-16-10(18)14-15-11(16)19-8-9(17)13-6-4-5-12/h2-4,6-8H2,1H3,(H,13,17)(H,14,18)
InChIKeyBTTUXJKSBGLUPM-UHFFFAOYSA-N
XLogP0.49
TPSA103.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)acetamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
CID 18275737
N-acetyl-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9377328
N'-acetyl-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 9377363
4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 8626684
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
CID 46794283
2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 47106403
4-butyl-3-(trimethylsilylmethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 56529312
N-(3,3-diphenylpropyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 29324382
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-iodophenyl)acetamide
CID 32508355
N-(2-cyanoethyl)-2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7817294
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 7455556
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 9377367

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)acetamide?
The IUPAC name of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)acetamide (CID 8850242) is 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)acetamide?
The canonical SMILES for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)acetamide is CCCCn1c(SCC(=O)NCCC#N)n[nH]c1=O.
What is the InChIKey of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)acetamide?
The InChIKey is BTTUXJKSBGLUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O2S/c1-2-3-7-16-10(18)14-15-11(16)19-8-9(17)13-6-4-5-12/h2-4,6-8H2,1H3,(H,13,17)(H,14,18).
What are the key properties of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)acetamide?
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)acetamide has a molecular weight of 283.36 g/mol, XLogP of 0.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 8850242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).