3-[(4-hydrazinyl-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

C10H13N9OS — CID 63221684

IUPAC3-[(4-hydrazinyl-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(SCc2nc(NN)c3cnn(C)c3n2)n[nH]c1=O
InChIInChI=1S/C10H13N9OS/c1-18-9(20)16-17-10(18)21-4-6-13-7(15-11)5-3-12-19(2)8(5)14-6/h3H,4,11H2,1-2H3,(H,16,20)(H,13,14,15)
InChIKeyAHXNSGNFHMUJJS-UHFFFAOYSA-N
MW307.34 g/mol
LogP-0.64
Rot. Bonds4

About 3-[(4-hydrazinyl-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[(4-hydrazinyl-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 63221684) has the molecular formula C10H13N9OS and a molecular weight of 307.34 g/mol. Its IUPAC name is 3-[(4-hydrazinyl-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4-hydrazinyl-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID63221684
Molecular FormulaC10H13N9OS
Molecular Weight307.34 g/mol
Exact Mass307.10
IUPAC Name3-[(4-hydrazinyl-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(SCc2nc(NN)c3cnn(C)c3n2)n[nH]c1=O
InChIInChI=1S/C10H13N9OS/c1-18-9(20)16-17-10(18)21-4-6-13-7(15-11)5-3-12-19(2)8(5)14-6/h3H,4,11H2,1-2H3,(H,16,20)(H,13,14,15)
InChIKeyAHXNSGNFHMUJJS-UHFFFAOYSA-N
XLogP-0.64
TPSA132.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[(4-hydrazinyl-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(4-hydrazinyl-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 63221684) is 3-[(4-hydrazinyl-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(4-hydrazinyl-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4-hydrazinyl-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(SCc2nc(NN)c3cnn(C)c3n2)n[nH]c1=O.
What is the InChIKey of 3-[(4-hydrazinyl-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is AHXNSGNFHMUJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N9OS/c1-18-9(20)16-17-10(18)21-4-6-13-7(15-11)5-3-12-19(2)8(5)14-6/h3H,4,11H2,1-2H3,(H,16,20)(H,13,14,15).
What are the key properties of 3-[(4-hydrazinyl-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[(4-hydrazinyl-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 307.34 g/mol, XLogP of -0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydrazinyl-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 63221684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).