3-(4-methoxyphenyl)-1,2,4,5-tetrazine

C9H8N4O — CID 824652

IUPAC3-(4-methoxyphenyl)-1,2,4,5-tetrazine
SMILESCOc1ccc(-c2nncnn2)cc1
InChIInChI=1S/C9H8N4O/c1-14-8-4-2-7(3-5-8)9-12-10-6-11-13-9/h2-6H,1H3
InChIKeyAFBJTTXQSHVNCK-UHFFFAOYSA-N
MW188.19 g/mol
LogP0.94
Rot. Bonds2

About 3-(4-methoxyphenyl)-1,2,4,5-tetrazine

3-(4-methoxyphenyl)-1,2,4,5-tetrazine (PubChem CID 824652) has the molecular formula C9H8N4O and a molecular weight of 188.19 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1,2,4,5-tetrazine
PubChem CID824652
Molecular FormulaC9H8N4O
Molecular Weight188.19 g/mol
Exact Mass188.07
IUPAC Name3-(4-methoxyphenyl)-1,2,4,5-tetrazine
SMILESCOc1ccc(-c2nncnn2)cc1
InChIInChI=1S/C9H8N4O/c1-14-8-4-2-7(3-5-8)9-12-10-6-11-13-9/h2-6H,1H3
InChIKeyAFBJTTXQSHVNCK-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-(4-methoxyphenyl)-1,2,4,5-tetrazine?
The IUPAC name of 3-(4-methoxyphenyl)-1,2,4,5-tetrazine (CID 824652) is 3-(4-methoxyphenyl)-1,2,4,5-tetrazine.
What is the SMILES notation for 3-(4-methoxyphenyl)-1,2,4,5-tetrazine?
The canonical SMILES for 3-(4-methoxyphenyl)-1,2,4,5-tetrazine is COc1ccc(-c2nncnn2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1,2,4,5-tetrazine?
The InChIKey is AFBJTTXQSHVNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O/c1-14-8-4-2-7(3-5-8)9-12-10-6-11-13-9/h2-6H,1H3.
What are the key properties of 3-(4-methoxyphenyl)-1,2,4,5-tetrazine?
3-(4-methoxyphenyl)-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-(4-methoxyphenyl)-1,2,4,5-tetrazine is sourced from PubChem (CID 824652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).