6-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-amine

C9H6F3N5 — CID 12535593

IUPAC6-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-amine
SMILESNc1nnc(-c2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C9H6F3N5/c10-9(11,12)6-3-1-2-5(4-6)7-14-16-8(13)17-15-7/h1-4H,(H2,13,16,17)
InChIKeyQMWBVEQFFRCNCH-UHFFFAOYSA-N
MW241.18 g/mol
LogP1.53
Rot. Bonds1

About 6-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-amine

6-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-amine (PubChem CID 12535593) has the molecular formula C9H6F3N5 and a molecular weight of 241.18 g/mol. Its IUPAC name is 6-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-amine.

Molecular Properties

Compound Name6-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-amine
PubChem CID12535593
Molecular FormulaC9H6F3N5
Molecular Weight241.18 g/mol
Exact Mass241.06
IUPAC Name6-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-amine
SMILESNc1nnc(-c2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C9H6F3N5/c10-9(11,12)6-3-1-2-5(4-6)7-14-16-8(13)17-15-7/h1-4H,(H2,13,16,17)
InChIKeyQMWBVEQFFRCNCH-UHFFFAOYSA-N
XLogP1.53
TPSA77.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.18
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Diphenyl-s-tetrazine
CID 23263
5-[3-(trifluoromethyl)phenyl]-2H-1,2,3,4-tetrazole
CID 706933
5-(3,5-Bis(trifluoromethyl)phenyl)-2H-tetrazole
CID 620220
3-Phenyl-1,2,4,5-tetrazine
CID 298781
3-Methyl-6-phenyl-1,2,4,5-tetrazine
CID 750329
6-Phenyl-1,2,4,5-tetrazin-3-amine
CID 338835
3-Phenyl-6-(trifluoromethyl)-1,2,4,5-tetrazine
CID 324576
3-(4-Fluorophenyl)-1,2,4,5-tetrazine
CID 12288265
3,6-Bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine
CID 13085045
6-Benzyl-3-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine
CID 25148571
3-(But-3-yn-1-yl)-6-(3-(trifluoromethyl)phenyl)-1,2,4,5-tetrazine
CID 163232798
5-Phenyl-2-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3,4-tetraazole
CID 723303

Frequently Asked Questions

What is the IUPAC name of 6-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-amine?
The IUPAC name of 6-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-amine (CID 12535593) is 6-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-amine.
What is the SMILES notation for 6-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-amine?
The canonical SMILES for 6-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-amine is Nc1nnc(-c2cccc(C(F)(F)F)c2)nn1.
What is the InChIKey of 6-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-amine?
The InChIKey is QMWBVEQFFRCNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N5/c10-9(11,12)6-3-1-2-5(4-6)7-14-16-8(13)17-15-7/h1-4H,(H2,13,16,17).
What are the key properties of 6-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-amine?
6-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-amine has a molecular weight of 241.18 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-amine is sourced from PubChem (CID 12535593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).