3-[(6-hydrazinyl-2-pyridinyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

C11H16N6OS — CID 79233713

IUPAC3-[(6-hydrazinyl-2-pyridinyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2cccc(NN)n2)n[nH]c1=O
InChIInChI=1S/C11H16N6OS/c1-2-6-17-10(18)15-16-11(17)19-7-8-4-3-5-9(13-8)14-12/h3-5H,2,6-7,12H2,1H3,(H,13,14)(H,15,18)
InChIKeyXQURRDKPYPYCNN-UHFFFAOYSA-N
MW280.36 g/mol
LogP0.95
Rot. Bonds6

About 3-[(6-hydrazinyl-2-pyridinyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

3-[(6-hydrazinyl-2-pyridinyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 79233713) has the molecular formula C11H16N6OS and a molecular weight of 280.36 g/mol. Its IUPAC name is 3-[(6-hydrazinyl-2-pyridinyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(6-hydrazinyl-2-pyridinyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID79233713
Molecular FormulaC11H16N6OS
Molecular Weight280.36 g/mol
Exact Mass280.11
IUPAC Name3-[(6-hydrazinyl-2-pyridinyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2cccc(NN)n2)n[nH]c1=O
InChIInChI=1S/C11H16N6OS/c1-2-6-17-10(18)15-16-11(17)19-7-8-4-3-5-9(13-8)14-12/h3-5H,2,6-7,12H2,1H3,(H,13,14)(H,15,18)
InChIKeyXQURRDKPYPYCNN-UHFFFAOYSA-N
XLogP0.95
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 3-[(6-hydrazinyl-2-pyridinyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(6-hydrazinyl-2-pyridinyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 79233713) is 3-[(6-hydrazinyl-2-pyridinyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(6-hydrazinyl-2-pyridinyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(6-hydrazinyl-2-pyridinyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCc2cccc(NN)n2)n[nH]c1=O.
What is the InChIKey of 3-[(6-hydrazinyl-2-pyridinyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is XQURRDKPYPYCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6OS/c1-2-6-17-10(18)15-16-11(17)19-7-8-4-3-5-9(13-8)14-12/h3-5H,2,6-7,12H2,1H3,(H,13,14)(H,15,18).
What are the key properties of 3-[(6-hydrazinyl-2-pyridinyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[(6-hydrazinyl-2-pyridinyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 280.36 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-hydrazinyl-2-pyridinyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 79233713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).