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

C7H9N5S — CID 10559761

IUPACN-but-3-ynyl-6-methylsulfanyl-1,2,4,5-tetrazin-3-amine
SMILESC#CCCNc1nnc(SC)nn1
InChIInChI=1S/C7H9N5S/c1-3-4-5-8-6-9-11-7(13-2)12-10-6/h1H,4-5H2,2H3,(H,8,9,10)
InChIKeyRBZAIWXKMZNXFO-UHFFFAOYSA-N
MW195.25 g/mol
LogP0.42
Rot. Bonds4

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

N-but-3-ynyl-6-methylsulfanyl-1,2,4,5-tetrazin-3-amine (PubChem CID 10559761) has the molecular formula C7H9N5S and a molecular weight of 195.25 g/mol. Its IUPAC name is N-but-3-ynyl-6-methylsulfanyl-1,2,4,5-tetrazin-3-amine.

Molecular Properties

Compound NameN-but-3-ynyl-6-methylsulfanyl-1,2,4,5-tetrazin-3-amine
PubChem CID10559761
Molecular FormulaC7H9N5S
Molecular Weight195.25 g/mol
Exact Mass195.06
IUPAC NameN-but-3-ynyl-6-methylsulfanyl-1,2,4,5-tetrazin-3-amine
SMILESC#CCCNc1nnc(SC)nn1
InChIInChI=1S/C7H9N5S/c1-3-4-5-8-6-9-11-7(13-2)12-10-6/h1H,4-5H2,2H3,(H,8,9,10)
InChIKeyRBZAIWXKMZNXFO-UHFFFAOYSA-N
XLogP0.42
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 50.42
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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Related Compounds

6-(Methylsulfanyl)-N-(pent-4-yn-1-yl)-1,2,4,5-tetrazin-3-amine
CID 13311512
6-(Methanesulfonyl)-N-(pent-4-yn-1-yl)-1,2,4,5-tetrazin-3-amine
CID 13311513
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-butyl-6-methylsulfanyl-1,2,4,5-tetrazin-3-amine
CID 86160061
6-methylsulfanyl-N-propan-2-yl-1,2,4,5-tetrazin-3-amine
CID 110191378
N-(2-methylpropyl)-6-methylsulfanyl-1,2,4,5-tetrazin-3-amine
CID 129930067

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-6-methylsulfanyl-1,2,4,5-tetrazin-3-amine?
The IUPAC name of N-but-3-ynyl-6-methylsulfanyl-1,2,4,5-tetrazin-3-amine (CID 10559761) is N-but-3-ynyl-6-methylsulfanyl-1,2,4,5-tetrazin-3-amine.
What is the SMILES notation for N-but-3-ynyl-6-methylsulfanyl-1,2,4,5-tetrazin-3-amine?
The canonical SMILES for N-but-3-ynyl-6-methylsulfanyl-1,2,4,5-tetrazin-3-amine is C#CCCNc1nnc(SC)nn1.
What is the InChIKey of N-but-3-ynyl-6-methylsulfanyl-1,2,4,5-tetrazin-3-amine?
The InChIKey is RBZAIWXKMZNXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5S/c1-3-4-5-8-6-9-11-7(13-2)12-10-6/h1H,4-5H2,2H3,(H,8,9,10).
What are the key properties of N-but-3-ynyl-6-methylsulfanyl-1,2,4,5-tetrazin-3-amine?
N-but-3-ynyl-6-methylsulfanyl-1,2,4,5-tetrazin-3-amine has a molecular weight of 195.25 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-6-methylsulfanyl-1,2,4,5-tetrazin-3-amine is sourced from PubChem (CID 10559761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).