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

C8H15N5OS — CID 62882877

IUPAC4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide
SMILES[H]/N=C(\N)CCCSc1n[nH]c(=O)n1CC
InChIInChI=1S/C8H15N5OS/c1-2-13-7(14)11-12-8(13)15-5-3-4-6(9)10/h2-5H2,1H3,(H3,9,10)(H,11,14)
InChIKeyYWODOBHIJAFMRL-UHFFFAOYSA-N
MW229.31 g/mol
LogP0.40
Rot. Bonds6

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

4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide (PubChem CID 62882877) has the molecular formula C8H15N5OS and a molecular weight of 229.31 g/mol. Its IUPAC name is 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide.

Molecular Properties

Compound Name4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide
PubChem CID62882877
Molecular FormulaC8H15N5OS
Molecular Weight229.31 g/mol
Exact Mass229.10
IUPAC Name4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide
SMILES[H]/N=C(\N)CCCSc1n[nH]c(=O)n1CC
InChIInChI=1S/C8H15N5OS/c1-2-13-7(14)11-12-8(13)15-5-3-4-6(9)10/h2-5H2,1H3,(H3,9,10)(H,11,14)
InChIKeyYWODOBHIJAFMRL-UHFFFAOYSA-N
XLogP0.40
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide
CID 62898468
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanimidamide
CID 62882879
2-(ethylamino)-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanamide
CID 62882219
3-(9-bromononylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one
CID 105343474
5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide
CID 62884111
2-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 63033831
2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanoic acid
CID 62883988
3-[3-(2-aminophenoxy)propylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 62883200
N'-hydroxy-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide
CID 76975727
2-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid
CID 55129288
methyl 2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanoate
CID 62883637
4-ethyl-3-[2-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one
CID 62884311

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide?
The IUPAC name of 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide (CID 62882877) is 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide.
What is the SMILES notation for 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide?
The canonical SMILES for 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide is [H]/N=C(\N)CCCSc1n[nH]c(=O)n1CC.
What is the InChIKey of 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide?
The InChIKey is YWODOBHIJAFMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5OS/c1-2-13-7(14)11-12-8(13)15-5-3-4-6(9)10/h2-5H2,1H3,(H3,9,10)(H,11,14).
What are the key properties of 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide?
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide has a molecular weight of 229.31 g/mol, XLogP of 0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide is sourced from PubChem (CID 62882877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).