4-ethyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one

C8H12N6OS2 — CID 79764696

IUPAC4-ethyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCc2cnc(NN)s2)n[nH]c1=O
InChIInChI=1S/C8H12N6OS2/c1-2-14-7(15)12-13-8(14)16-4-5-3-10-6(11-9)17-5/h3H,2,4,9H2,1H3,(H,10,11)(H,12,15)
InChIKeyUHGMYBSWNVCXEP-UHFFFAOYSA-N
MW272.36 g/mol
LogP0.63
Rot. Bonds5

About 4-ethyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one

4-ethyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 79764696) has the molecular formula C8H12N6OS2 and a molecular weight of 272.36 g/mol. Its IUPAC name is 4-ethyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID79764696
Molecular FormulaC8H12N6OS2
Molecular Weight272.36 g/mol
Exact Mass272.05
IUPAC Name4-ethyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCc2cnc(NN)s2)n[nH]c1=O
InChIInChI=1S/C8H12N6OS2/c1-2-14-7(15)12-13-8(14)16-4-5-3-10-6(11-9)17-5/h3H,2,4,9H2,1H3,(H,10,11)(H,12,15)
InChIKeyUHGMYBSWNVCXEP-UHFFFAOYSA-N
XLogP0.63
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one (CID 79764696) is 4-ethyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one is CCn1c(SCc2cnc(NN)s2)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is UHGMYBSWNVCXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6OS2/c1-2-14-7(15)12-13-8(14)16-4-5-3-10-6(11-9)17-5/h3H,2,4,9H2,1H3,(H,10,11)(H,12,15).
What are the key properties of 4-ethyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
4-ethyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 272.36 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 79764696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).