4-ethyl-3-(2-hydrazinyl-6-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one

C9H13N7OS — CID 80928901

IUPAC4-ethyl-3-(2-hydrazinyl-6-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2cc(C)nc(NN)n2)n[nH]c1=O
InChIInChI=1S/C9H13N7OS/c1-3-16-8(17)14-15-9(16)18-6-4-5(2)11-7(12-6)13-10/h4H,3,10H2,1-2H3,(H,14,17)(H,11,12,13)
InChIKeyYQOOUMOMKKAXNB-UHFFFAOYSA-N
MW267.32 g/mol
LogP0.13
Rot. Bonds4

About 4-ethyl-3-(2-hydrazinyl-6-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one

4-ethyl-3-(2-hydrazinyl-6-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 80928901) has the molecular formula C9H13N7OS and a molecular weight of 267.32 g/mol. Its IUPAC name is 4-ethyl-3-(2-hydrazinyl-6-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-(2-hydrazinyl-6-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID80928901
Molecular FormulaC9H13N7OS
Molecular Weight267.32 g/mol
Exact Mass267.09
IUPAC Name4-ethyl-3-(2-hydrazinyl-6-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2cc(C)nc(NN)n2)n[nH]c1=O
InChIInChI=1S/C9H13N7OS/c1-3-16-8(17)14-15-9(16)18-6-4-5(2)11-7(12-6)13-10/h4H,3,10H2,1-2H3,(H,14,17)(H,11,12,13)
InChIKeyYQOOUMOMKKAXNB-UHFFFAOYSA-N
XLogP0.13
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 50.13
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 4-ethyl-3-(2-hydrazinyl-6-methylpyrimidin-4-yl)sulfanyl-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 4-ethyl-3-(2-hydrazinyl-6-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-(2-hydrazinyl-6-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one (CID 80928901) is 4-ethyl-3-(2-hydrazinyl-6-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-(2-hydrazinyl-6-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-(2-hydrazinyl-6-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2cc(C)nc(NN)n2)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-(2-hydrazinyl-6-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is YQOOUMOMKKAXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N7OS/c1-3-16-8(17)14-15-9(16)18-6-4-5(2)11-7(12-6)13-10/h4H,3,10H2,1-2H3,(H,14,17)(H,11,12,13).
What are the key properties of 4-ethyl-3-(2-hydrazinyl-6-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one?
4-ethyl-3-(2-hydrazinyl-6-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 267.32 g/mol, XLogP of 0.13, 4 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-6-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80928901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).