3-benzyl-6-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine

C16H11F3N4 — CID 25148571

IUPAC3-benzyl-6-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine
SMILESFC(F)(F)c1ccc(-c2nnc(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C16H11F3N4/c17-16(18,19)13-8-6-12(7-9-13)15-22-20-14(21-23-15)10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyMICZRAVMKNPSEM-UHFFFAOYSA-N
MW316.29 g/mol
LogP3.54
Rot. Bonds3

About 3-benzyl-6-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine

3-benzyl-6-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine (PubChem CID 25148571) has the molecular formula C16H11F3N4 and a molecular weight of 316.29 g/mol. Its IUPAC name is 3-benzyl-6-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3-benzyl-6-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine
PubChem CID25148571
Molecular FormulaC16H11F3N4
Molecular Weight316.29 g/mol
Exact Mass316.09
IUPAC Name3-benzyl-6-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine
SMILESFC(F)(F)c1ccc(-c2nnc(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C16H11F3N4/c17-16(18,19)13-8-6-12(7-9-13)15-22-20-14(21-23-15)10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyMICZRAVMKNPSEM-UHFFFAOYSA-N
XLogP3.54
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine?
The IUPAC name of 3-benzyl-6-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine (CID 25148571) is 3-benzyl-6-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine.
What is the SMILES notation for 3-benzyl-6-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine?
The canonical SMILES for 3-benzyl-6-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine is FC(F)(F)c1ccc(-c2nnc(Cc3ccccc3)nn2)cc1.
What is the InChIKey of 3-benzyl-6-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine?
The InChIKey is MICZRAVMKNPSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4/c17-16(18,19)13-8-6-12(7-9-13)15-22-20-14(21-23-15)10-11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of 3-benzyl-6-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine?
3-benzyl-6-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine has a molecular weight of 316.29 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine is sourced from PubChem (CID 25148571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).