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

C9H14N6OS2 — CID 79764939

IUPAC3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(SCc2cnc(NN)s2)n[nH]c1=O
InChIInChI=1S/C9H14N6OS2/c1-5(2)15-8(16)13-14-9(15)17-4-6-3-11-7(12-10)18-6/h3,5H,4,10H2,1-2H3,(H,11,12)(H,13,16)
InChIKeySHHGOKBFOKFIEM-UHFFFAOYSA-N
MW286.39 g/mol
LogP1.19
Rot. Bonds5

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

3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 79764939) has the molecular formula C9H14N6OS2 and a molecular weight of 286.39 g/mol. Its IUPAC name is 3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID79764939
Molecular FormulaC9H14N6OS2
Molecular Weight286.39 g/mol
Exact Mass286.07
IUPAC Name3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(SCc2cnc(NN)s2)n[nH]c1=O
InChIInChI=1S/C9H14N6OS2/c1-5(2)15-8(16)13-14-9(15)17-4-6-3-11-7(12-10)18-6/h3,5H,4,10H2,1-2H3,(H,11,12)(H,13,16)
InChIKeySHHGOKBFOKFIEM-UHFFFAOYSA-N
XLogP1.19
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 51.19
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'}

Analyze 3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 79764939) is 3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(SCc2cnc(NN)s2)n[nH]c1=O.
What is the InChIKey of 3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is SHHGOKBFOKFIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6OS2/c1-5(2)15-8(16)13-14-9(15)17-4-6-3-11-7(12-10)18-6/h3,5H,4,10H2,1-2H3,(H,11,12)(H,13,16).
What are the key properties of 3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 286.39 g/mol, XLogP of 1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 79764939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).