3-methoxy-6-phenyl-1,2,4,5-tetrazine

C9H8N4O — CID 15002866

IUPAC3-methoxy-6-phenyl-1,2,4,5-tetrazine
SMILESCOc1nnc(-c2ccccc2)nn1
InChIInChI=1S/C9H8N4O/c1-14-9-12-10-8(11-13-9)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyHNZNXFVRHNKOEE-UHFFFAOYSA-N
MW188.19 g/mol
LogP0.94
Rot. Bonds2

About 3-methoxy-6-phenyl-1,2,4,5-tetrazine

3-methoxy-6-phenyl-1,2,4,5-tetrazine (PubChem CID 15002866) has the molecular formula C9H8N4O and a molecular weight of 188.19 g/mol. Its IUPAC name is 3-methoxy-6-phenyl-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3-methoxy-6-phenyl-1,2,4,5-tetrazine
PubChem CID15002866
Molecular FormulaC9H8N4O
Molecular Weight188.19 g/mol
Exact Mass188.07
IUPAC Name3-methoxy-6-phenyl-1,2,4,5-tetrazine
SMILESCOc1nnc(-c2ccccc2)nn1
InChIInChI=1S/C9H8N4O/c1-14-9-12-10-8(11-13-9)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyHNZNXFVRHNKOEE-UHFFFAOYSA-N
XLogP0.94
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-6-phenyl-1,2,4,5-tetrazine?
The IUPAC name of 3-methoxy-6-phenyl-1,2,4,5-tetrazine (CID 15002866) is 3-methoxy-6-phenyl-1,2,4,5-tetrazine.
What is the SMILES notation for 3-methoxy-6-phenyl-1,2,4,5-tetrazine?
The canonical SMILES for 3-methoxy-6-phenyl-1,2,4,5-tetrazine is COc1nnc(-c2ccccc2)nn1.
What is the InChIKey of 3-methoxy-6-phenyl-1,2,4,5-tetrazine?
The InChIKey is HNZNXFVRHNKOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O/c1-14-9-12-10-8(11-13-9)7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of 3-methoxy-6-phenyl-1,2,4,5-tetrazine?
3-methoxy-6-phenyl-1,2,4,5-tetrazine has a molecular weight of 188.19 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-6-phenyl-1,2,4,5-tetrazine is sourced from PubChem (CID 15002866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).