3,5-dioxo-4-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile

C19H13F3N4O2 — CID 46882043

IUPAC3,5-dioxo-4-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(CCc2ccccc2)c1=O
InChIInChI=1S/C19H13F3N4O2/c20-19(21,22)14-7-4-8-15(11-14)26-18(28)25(17(27)16(12-23)24-26)10-9-13-5-2-1-3-6-13/h1-8,11H,9-10H2
InChIKeyHXAZHRYXRLHPFN-UHFFFAOYSA-N
MW386.33 g/mol
LogP2.53
Rot. Bonds4

About 3,5-dioxo-4-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile

3,5-dioxo-4-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile (PubChem CID 46882043) has the molecular formula C19H13F3N4O2 and a molecular weight of 386.33 g/mol. Its IUPAC name is 3,5-dioxo-4-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name3,5-dioxo-4-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile
PubChem CID46882043
Molecular FormulaC19H13F3N4O2
Molecular Weight386.33 g/mol
Exact Mass386.10
IUPAC Name3,5-dioxo-4-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(CCc2ccccc2)c1=O
InChIInChI=1S/C19H13F3N4O2/c20-19(21,22)14-7-4-8-15(11-14)26-18(28)25(17(27)16(12-23)24-26)10-9-13-5-2-1-3-6-13/h1-8,11H,9-10H2
InChIKeyHXAZHRYXRLHPFN-UHFFFAOYSA-N
XLogP2.53
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-Dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile
CID 46865101
4-Methyl-2-(4-methylphenyl)-6-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
CID 16029570
3,5-Dioxo-4-(2-(piperidin-1-yl)ethyl)-2-(3-(trifluoromethyl)phenyl)-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile
CID 46881400
4-(2-(Dimethylamino)ethyl)-3,5-dioxo-2-(3-(trifluoromethyl)phenyl)-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile
CID 46881401
4-(3-Morpholinopropyl)-3,5-dioxo-2-(3-(trifluoromethyl)phenyl)-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile
CID 46881402
2-(3-Isopropylphenyl)-3,5-dioxo-4-(3-(piperidin-1-yl)propyl)-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile
CID 46881458
2-(3-Isopropylphenyl)-3,5-dioxo-4-propyl-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile
CID 46881949
2-(3-Tert-butylphenyl)-3,5-dioxo-4-propyl-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile
CID 46881950
4-Benzyl-3,5-dioxo-2-(3-(trifluoromethyl)phenyl)-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile
CID 46882042
4-(3-(Dimethylamino)propyl)-3,5-dioxo-2-(3-(trifluoromethyl)phenyl)-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile
CID 46882044
N'-hydroxy-3,5-dioxo-4-propyl-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,2,4-triazine-6-carboximidamide
CID 135533437
4-Methyl-3,5-dioxo-2-(3-(trifluoromethyl)phenyl)-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile
CID 12414738

Frequently Asked Questions

What is the IUPAC name of 3,5-dioxo-4-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 3,5-dioxo-4-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile (CID 46882043) is 3,5-dioxo-4-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 3,5-dioxo-4-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 3,5-dioxo-4-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(CCc2ccccc2)c1=O.
What is the InChIKey of 3,5-dioxo-4-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
The InChIKey is HXAZHRYXRLHPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O2/c20-19(21,22)14-7-4-8-15(11-14)26-18(28)25(17(27)16(12-23)24-26)10-9-13-5-2-1-3-6-13/h1-8,11H,9-10H2.
What are the key properties of 3,5-dioxo-4-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
3,5-dioxo-4-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile has a molecular weight of 386.33 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dioxo-4-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 46882043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).