6-methylsulfanyl-N-pent-4-ynyl-1,2,4,5-tetrazin-3-amine

C8H11N5S — CID 13311512

IUPAC6-methylsulfanyl-N-pent-4-ynyl-1,2,4,5-tetrazin-3-amine
SMILESC#CCCCNc1nnc(SC)nn1
InChIInChI=1S/C8H11N5S/c1-3-4-5-6-9-7-10-12-8(14-2)13-11-7/h1H,4-6H2,2H3,(H,9,10,11)
InChIKeyPOWYBNFDKSUTIY-UHFFFAOYSA-N
MW209.28 g/mol
LogP0.81
Rot. Bonds5

About 6-methylsulfanyl-N-pent-4-ynyl-1,2,4,5-tetrazin-3-amine

6-methylsulfanyl-N-pent-4-ynyl-1,2,4,5-tetrazin-3-amine (PubChem CID 13311512) has the molecular formula C8H11N5S and a molecular weight of 209.28 g/mol. Its IUPAC name is 6-methylsulfanyl-N-pent-4-ynyl-1,2,4,5-tetrazin-3-amine.

Molecular Properties

Compound Name6-methylsulfanyl-N-pent-4-ynyl-1,2,4,5-tetrazin-3-amine
PubChem CID13311512
Molecular FormulaC8H11N5S
Molecular Weight209.28 g/mol
Exact Mass209.07
IUPAC Name6-methylsulfanyl-N-pent-4-ynyl-1,2,4,5-tetrazin-3-amine
SMILESC#CCCCNc1nnc(SC)nn1
InChIInChI=1S/C8H11N5S/c1-3-4-5-6-9-7-10-12-8(14-2)13-11-7/h1H,4-6H2,2H3,(H,9,10,11)
InChIKeyPOWYBNFDKSUTIY-UHFFFAOYSA-N
XLogP0.81
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.28
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-N-pent-4-ynyl-1,2,4,5-tetrazin-3-amine?
The IUPAC name of 6-methylsulfanyl-N-pent-4-ynyl-1,2,4,5-tetrazin-3-amine (CID 13311512) is 6-methylsulfanyl-N-pent-4-ynyl-1,2,4,5-tetrazin-3-amine.
What is the SMILES notation for 6-methylsulfanyl-N-pent-4-ynyl-1,2,4,5-tetrazin-3-amine?
The canonical SMILES for 6-methylsulfanyl-N-pent-4-ynyl-1,2,4,5-tetrazin-3-amine is C#CCCCNc1nnc(SC)nn1.
What is the InChIKey of 6-methylsulfanyl-N-pent-4-ynyl-1,2,4,5-tetrazin-3-amine?
The InChIKey is POWYBNFDKSUTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5S/c1-3-4-5-6-9-7-10-12-8(14-2)13-11-7/h1H,4-6H2,2H3,(H,9,10,11).
What are the key properties of 6-methylsulfanyl-N-pent-4-ynyl-1,2,4,5-tetrazin-3-amine?
6-methylsulfanyl-N-pent-4-ynyl-1,2,4,5-tetrazin-3-amine has a molecular weight of 209.28 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-N-pent-4-ynyl-1,2,4,5-tetrazin-3-amine is sourced from PubChem (CID 13311512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).