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

C8H15N5OS — CID 62882879

IUPAC3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)CSc1n[nH]c(=O)n1CC
InChIInChI=1S/C8H15N5OS/c1-3-13-7(14)11-12-8(13)15-4-5(2)6(9)10/h5H,3-4H2,1-2H3,(H3,9,10)(H,11,14)
InChIKeyJHULBJJIPLEXJN-UHFFFAOYSA-N
MW229.31 g/mol
LogP0.26
Rot. Bonds5

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

3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanimidamide (PubChem CID 62882879) has the molecular formula C8H15N5OS and a molecular weight of 229.31 g/mol. Its IUPAC name is 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanimidamide.

Molecular Properties

Compound Name3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanimidamide
PubChem CID62882879
Molecular FormulaC8H15N5OS
Molecular Weight229.31 g/mol
Exact Mass229.10
IUPAC Name3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)CSc1n[nH]c(=O)n1CC
InChIInChI=1S/C8H15N5OS/c1-3-13-7(14)11-12-8(13)15-4-5(2)6(9)10/h5H,3-4H2,1-2H3,(H3,9,10)(H,11,14)
InChIKeyJHULBJJIPLEXJN-UHFFFAOYSA-N
XLogP0.26
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanimidamide?
The IUPAC name of 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanimidamide (CID 62882879) is 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanimidamide.
What is the SMILES notation for 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanimidamide?
The canonical SMILES for 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanimidamide is [H]/N=C(\N)C(C)CSc1n[nH]c(=O)n1CC.
What is the InChIKey of 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanimidamide?
The InChIKey is JHULBJJIPLEXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5OS/c1-3-13-7(14)11-12-8(13)15-4-5(2)6(9)10/h5H,3-4H2,1-2H3,(H3,9,10)(H,11,14).
What are the key properties of 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanimidamide?
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanimidamide has a molecular weight of 229.31 g/mol, XLogP of 0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanimidamide is sourced from PubChem (CID 62882879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).