2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybutanimidamide

C8H15N5O2S — CID 76975661

IUPAC2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybutanimidamide
SMILESCCC(Sc1n[nH]c(=O)n1CC)C(N)=NO
InChIInChI=1S/C8H15N5O2S/c1-3-5(6(9)12-15)16-8-11-10-7(14)13(8)4-2/h5,15H,3-4H2,1-2H3,(H2,9,12)(H,10,14)
InChIKeyICCBFZOUMYPNHM-UHFFFAOYSA-N
MW245.31 g/mol
LogP0.21
Rot. Bonds5

About 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybutanimidamide

2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybutanimidamide (PubChem CID 76975661) has the molecular formula C8H15N5O2S and a molecular weight of 245.31 g/mol. Its IUPAC name is 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybutanimidamide
PubChem CID76975661
Molecular FormulaC8H15N5O2S
Molecular Weight245.31 g/mol
Exact Mass245.09
IUPAC Name2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybutanimidamide
SMILESCCC(Sc1n[nH]c(=O)n1CC)C(N)=NO
InChIInChI=1S/C8H15N5O2S/c1-3-5(6(9)12-15)16-8-11-10-7(14)13(8)4-2/h5,15H,3-4H2,1-2H3,(H2,9,12)(H,10,14)
InChIKeyICCBFZOUMYPNHM-UHFFFAOYSA-N
XLogP0.21
TPSA109.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 94782975
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
CID 76975652
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanamide
CID 62882754
N'-hydroxy-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanimidamide
CID 76976872
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile
CID 62884449
3-(4-amino-2,2-dimethylpentan-3-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62882672
N'-hydroxy-2-(1-methylimidazol-2-yl)sulfanylbutanimidamide
CID 76915969
5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
CID 76951996
methyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 62882814
2-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 63033831
3-[2-amino-1-(4-bromophenyl)butyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62884600
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanimidamide
CID 62882879

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybutanimidamide?
The IUPAC name of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybutanimidamide (CID 76975661) is 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybutanimidamide.
What is the SMILES notation for 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybutanimidamide?
The canonical SMILES for 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybutanimidamide is CCC(Sc1n[nH]c(=O)n1CC)C(N)=NO.
What is the InChIKey of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybutanimidamide?
The InChIKey is ICCBFZOUMYPNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5O2S/c1-3-5(6(9)12-15)16-8-11-10-7(14)13(8)4-2/h5,15H,3-4H2,1-2H3,(H2,9,12)(H,10,14).
What are the key properties of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybutanimidamide?
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybutanimidamide has a molecular weight of 245.31 g/mol, XLogP of 0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybutanimidamide is sourced from PubChem (CID 76975661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).