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

C8H11N5O2S — CID 13311513

IUPAC6-methylsulfonyl-N-pent-4-ynyl-1,2,4,5-tetrazin-3-amine
SMILESC#CCCCNc1nnc(S(C)(=O)=O)nn1
InChIInChI=1S/C8H11N5O2S/c1-3-4-5-6-9-7-10-12-8(13-11-7)16(2,14)15/h1H,4-6H2,2H3,(H,9,10,11)
InChIKeyVYMOSQHGYIYNLB-UHFFFAOYSA-N
MW241.28 g/mol
LogP-0.50
Rot. Bonds5

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

6-methylsulfonyl-N-pent-4-ynyl-1,2,4,5-tetrazin-3-amine (PubChem CID 13311513) has the molecular formula C8H11N5O2S and a molecular weight of 241.28 g/mol. Its IUPAC name is 6-methylsulfonyl-N-pent-4-ynyl-1,2,4,5-tetrazin-3-amine.

Molecular Properties

Compound Name6-methylsulfonyl-N-pent-4-ynyl-1,2,4,5-tetrazin-3-amine
PubChem CID13311513
Molecular FormulaC8H11N5O2S
Molecular Weight241.28 g/mol
Exact Mass241.06
IUPAC Name6-methylsulfonyl-N-pent-4-ynyl-1,2,4,5-tetrazin-3-amine
SMILESC#CCCCNc1nnc(S(C)(=O)=O)nn1
InChIInChI=1S/C8H11N5O2S/c1-3-4-5-6-9-7-10-12-8(13-11-7)16(2,14)15/h1H,4-6H2,2H3,(H,9,10,11)
InChIKeyVYMOSQHGYIYNLB-UHFFFAOYSA-N
XLogP-0.50
TPSA97.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(Methylsulfanyl)-N-(pent-4-yn-1-yl)-1,2,4,5-tetrazin-3-amine
CID 13311512
N-hex-5-ynyl-6-methylsulfanyl-1,2,4,5-tetrazin-3-amine
CID 13641979
N-hex-5-ynyl-6-methylsulfinyl-1,2,4,5-tetrazin-3-amine
CID 13641980
N-hex-5-ynyl-6-methylsulfonyl-1,2,4,5-tetrazin-3-amine
CID 13641981
N-but-3-ynyl-6-methylsulfanyl-1,2,4,5-tetrazin-3-amine
CID 10559761

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfonyl-N-pent-4-ynyl-1,2,4,5-tetrazin-3-amine?
The IUPAC name of 6-methylsulfonyl-N-pent-4-ynyl-1,2,4,5-tetrazin-3-amine (CID 13311513) is 6-methylsulfonyl-N-pent-4-ynyl-1,2,4,5-tetrazin-3-amine.
What is the SMILES notation for 6-methylsulfonyl-N-pent-4-ynyl-1,2,4,5-tetrazin-3-amine?
The canonical SMILES for 6-methylsulfonyl-N-pent-4-ynyl-1,2,4,5-tetrazin-3-amine is C#CCCCNc1nnc(S(C)(=O)=O)nn1.
What is the InChIKey of 6-methylsulfonyl-N-pent-4-ynyl-1,2,4,5-tetrazin-3-amine?
The InChIKey is VYMOSQHGYIYNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O2S/c1-3-4-5-6-9-7-10-12-8(13-11-7)16(2,14)15/h1H,4-6H2,2H3,(H,9,10,11).
What are the key properties of 6-methylsulfonyl-N-pent-4-ynyl-1,2,4,5-tetrazin-3-amine?
6-methylsulfonyl-N-pent-4-ynyl-1,2,4,5-tetrazin-3-amine has a molecular weight of 241.28 g/mol, XLogP of -0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonyl-N-pent-4-ynyl-1,2,4,5-tetrazin-3-amine is sourced from PubChem (CID 13311513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).