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

C9H12N6OS2 — CID 79764697

IUPAC4-cyclopropyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESNNc1ncc(CSc2n[nH]c(=O)n2C2CC2)s1
InChIInChI=1S/C9H12N6OS2/c10-12-7-11-3-6(18-7)4-17-9-14-13-8(16)15(9)5-1-2-5/h3,5H,1-2,4,10H2,(H,11,12)(H,13,16)
InChIKeyMEJKCLNONIJCEJ-UHFFFAOYSA-N
MW284.37 g/mol
LogP0.94
Rot. Bonds5

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

4-cyclopropyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 79764697) has the molecular formula C9H12N6OS2 and a molecular weight of 284.37 g/mol. Its IUPAC name is 4-cyclopropyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID79764697
Molecular FormulaC9H12N6OS2
Molecular Weight284.37 g/mol
Exact Mass284.05
IUPAC Name4-cyclopropyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESNNc1ncc(CSc2n[nH]c(=O)n2C2CC2)s1
InChIInChI=1S/C9H12N6OS2/c10-12-7-11-3-6(18-7)4-17-9-14-13-8(16)15(9)5-1-2-5/h3,5H,1-2,4,10H2,(H,11,12)(H,13,16)
InChIKeyMEJKCLNONIJCEJ-UHFFFAOYSA-N
XLogP0.94
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 50.94
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-cyclopropyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one (CID 79764697) is 4-cyclopropyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one is NNc1ncc(CSc2n[nH]c(=O)n2C2CC2)s1.
What is the InChIKey of 4-cyclopropyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is MEJKCLNONIJCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6OS2/c10-12-7-11-3-6(18-7)4-17-9-14-13-8(16)15(9)5-1-2-5/h3,5H,1-2,4,10H2,(H,11,12)(H,13,16).
What are the key properties of 4-cyclopropyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 284.37 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 79764697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).