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

C21H23F3N6O — CID 12535595

IUPACN-[3-(diethylaminomethyl)-4-methoxyphenyl]-6-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-amine
SMILESCCN(CC)Cc1cc(Nc2nnc(-c3cccc(C(F)(F)F)c3)nn2)ccc1OC
InChIInChI=1S/C21H23F3N6O/c1-4-30(5-2)13-15-12-17(9-10-18(15)31-3)25-20-28-26-19(27-29-20)14-7-6-8-16(11-14)21(22,23)24/h6-12H,4-5,13H2,1-3H3,(H,25,28,29)
InChIKeyXYVVNRRHOVIJHX-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.55
Rot. Bonds8

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

N-[3-(diethylaminomethyl)-4-methoxyphenyl]-6-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-amine (PubChem CID 12535595) has the molecular formula C21H23F3N6O and a molecular weight of 432.45 g/mol. Its IUPAC name is N-[3-(diethylaminomethyl)-4-methoxyphenyl]-6-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-amine.

Molecular Properties

Compound NameN-[3-(diethylaminomethyl)-4-methoxyphenyl]-6-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-amine
PubChem CID12535595
Molecular FormulaC21H23F3N6O
Molecular Weight432.45 g/mol
Exact Mass432.19
IUPAC NameN-[3-(diethylaminomethyl)-4-methoxyphenyl]-6-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-amine
SMILESCCN(CC)Cc1cc(Nc2nnc(-c3cccc(C(F)(F)F)c3)nn2)ccc1OC
InChIInChI=1S/C21H23F3N6O/c1-4-30(5-2)13-15-12-17(9-10-18(15)31-3)25-20-28-26-19(27-29-20)14-7-6-8-16(11-14)21(22,23)24/h6-12H,4-5,13H2,1-3H3,(H,25,28,29)
InChIKeyXYVVNRRHOVIJHX-UHFFFAOYSA-N
XLogP4.55
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-(diethylaminomethyl)-4-methoxyphenyl]-6-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-amine with MolForge

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Related Compounds

6-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-amine
CID 12535593
2-(diethylaminomethyl)-4-[[2,3-dimethyl-8-[3-(trifluoromethyl)phenyl]pyrido[3,2-f]quinoxalin-10-yl]amino]phenol
CID 135546264
1-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 69442962
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 5295724
4-methoxy-3-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]pyridazine
CID 19959667
3-methoxy-6-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]pyridine
CID 134627212
2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 46829156
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2698870
3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 678380
2-[5-(3-methoxyphenyl)tetrazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1373528
2-methoxy-1-methyl-4-[3-(trifluoromethyl)phenyl]benzene
CID 134627143
N-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841574

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylaminomethyl)-4-methoxyphenyl]-6-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-amine?
The IUPAC name of N-[3-(diethylaminomethyl)-4-methoxyphenyl]-6-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-amine (CID 12535595) is N-[3-(diethylaminomethyl)-4-methoxyphenyl]-6-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-amine.
What is the SMILES notation for N-[3-(diethylaminomethyl)-4-methoxyphenyl]-6-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-amine?
The canonical SMILES for N-[3-(diethylaminomethyl)-4-methoxyphenyl]-6-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-amine is CCN(CC)Cc1cc(Nc2nnc(-c3cccc(C(F)(F)F)c3)nn2)ccc1OC.
What is the InChIKey of N-[3-(diethylaminomethyl)-4-methoxyphenyl]-6-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-amine?
The InChIKey is XYVVNRRHOVIJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O/c1-4-30(5-2)13-15-12-17(9-10-18(15)31-3)25-20-28-26-19(27-29-20)14-7-6-8-16(11-14)21(22,23)24/h6-12H,4-5,13H2,1-3H3,(H,25,28,29).
What are the key properties of N-[3-(diethylaminomethyl)-4-methoxyphenyl]-6-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-amine?
N-[3-(diethylaminomethyl)-4-methoxyphenyl]-6-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-amine has a molecular weight of 432.45 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylaminomethyl)-4-methoxyphenyl]-6-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-amine is sourced from PubChem (CID 12535595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).