3-(2-benzylphenyl)-6-(3-methylphenyl)-1,2,4,5-tetrazine

C22H18N4 — CID 44594093

IUPAC3-(2-benzylphenyl)-6-(3-methylphenyl)-1,2,4,5-tetrazine
SMILESCc1cccc(-c2nnc(-c3ccccc3Cc3ccccc3)nn2)c1
InChIInChI=1S/C22H18N4/c1-16-8-7-12-19(14-16)21-23-25-22(26-24-21)20-13-6-5-11-18(20)15-17-9-3-2-4-10-17/h2-14H,15H2,1H3
InChIKeyPOILAYLBHJUQIP-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.50
Rot. Bonds4

About 3-(2-benzylphenyl)-6-(3-methylphenyl)-1,2,4,5-tetrazine

3-(2-benzylphenyl)-6-(3-methylphenyl)-1,2,4,5-tetrazine (PubChem CID 44594093) has the molecular formula C22H18N4 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-(2-benzylphenyl)-6-(3-methylphenyl)-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3-(2-benzylphenyl)-6-(3-methylphenyl)-1,2,4,5-tetrazine
PubChem CID44594093
Molecular FormulaC22H18N4
Molecular Weight338.41 g/mol
Exact Mass338.15
IUPAC Name3-(2-benzylphenyl)-6-(3-methylphenyl)-1,2,4,5-tetrazine
SMILESCc1cccc(-c2nnc(-c3ccccc3Cc3ccccc3)nn2)c1
InChIInChI=1S/C22H18N4/c1-16-8-7-12-19(14-16)21-23-25-22(26-24-21)20-13-6-5-11-18(20)15-17-9-3-2-4-10-17/h2-14H,15H2,1H3
InChIKeyPOILAYLBHJUQIP-UHFFFAOYSA-N
XLogP4.50
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-benzylphenyl)-6-(3-methylphenyl)-1,2,4,5-tetrazine?
The IUPAC name of 3-(2-benzylphenyl)-6-(3-methylphenyl)-1,2,4,5-tetrazine (CID 44594093) is 3-(2-benzylphenyl)-6-(3-methylphenyl)-1,2,4,5-tetrazine.
What is the SMILES notation for 3-(2-benzylphenyl)-6-(3-methylphenyl)-1,2,4,5-tetrazine?
The canonical SMILES for 3-(2-benzylphenyl)-6-(3-methylphenyl)-1,2,4,5-tetrazine is Cc1cccc(-c2nnc(-c3ccccc3Cc3ccccc3)nn2)c1.
What is the InChIKey of 3-(2-benzylphenyl)-6-(3-methylphenyl)-1,2,4,5-tetrazine?
The InChIKey is POILAYLBHJUQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4/c1-16-8-7-12-19(14-16)21-23-25-22(26-24-21)20-13-6-5-11-18(20)15-17-9-3-2-4-10-17/h2-14H,15H2,1H3.
What are the key properties of 3-(2-benzylphenyl)-6-(3-methylphenyl)-1,2,4,5-tetrazine?
3-(2-benzylphenyl)-6-(3-methylphenyl)-1,2,4,5-tetrazine has a molecular weight of 338.41 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzylphenyl)-6-(3-methylphenyl)-1,2,4,5-tetrazine is sourced from PubChem (CID 44594093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).