3-(1-methylcyclopropyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine

C7H12N4S — CID 10330033

IUPAC3-(1-methylcyclopropyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine
SMILESCSC1=NNC(C2(C)CC2)=NN1
InChIInChI=1S/C7H12N4S/c1-7(3-4-7)5-8-10-6(12-2)11-9-5/h3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyRRPQQOMGNPCYPE-UHFFFAOYSA-N
MW184.27 g/mol
LogP0.93
Rot. Bonds1

About 3-(1-methylcyclopropyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine

3-(1-methylcyclopropyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine (PubChem CID 10330033) has the molecular formula C7H12N4S and a molecular weight of 184.27 g/mol. Its IUPAC name is 3-(1-methylcyclopropyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3-(1-methylcyclopropyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine
PubChem CID10330033
Molecular FormulaC7H12N4S
Molecular Weight184.27 g/mol
Exact Mass184.08
IUPAC Name3-(1-methylcyclopropyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine
SMILESCSC1=NNC(C2(C)CC2)=NN1
InChIInChI=1S/C7H12N4S/c1-7(3-4-7)5-8-10-6(12-2)11-9-5/h3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyRRPQQOMGNPCYPE-UHFFFAOYSA-N
XLogP0.93
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.27
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylcyclopropyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine?
The IUPAC name of 3-(1-methylcyclopropyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine (CID 10330033) is 3-(1-methylcyclopropyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine.
What is the SMILES notation for 3-(1-methylcyclopropyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine?
The canonical SMILES for 3-(1-methylcyclopropyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine is CSC1=NNC(C2(C)CC2)=NN1.
What is the InChIKey of 3-(1-methylcyclopropyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine?
The InChIKey is RRPQQOMGNPCYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4S/c1-7(3-4-7)5-8-10-6(12-2)11-9-5/h3-4H2,1-2H3,(H,8,9)(H,10,11).
What are the key properties of 3-(1-methylcyclopropyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine?
3-(1-methylcyclopropyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine has a molecular weight of 184.27 g/mol, XLogP of 0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylcyclopropyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine is sourced from PubChem (CID 10330033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).