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

C19H20F3N5O2 — CID 46865101

IUPAC3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(CCCN2CCCCC2)c1=O
InChIInChI=1S/C19H20F3N5O2/c20-19(21,22)14-6-4-7-15(12-14)27-18(29)26(17(28)16(13-23)24-27)11-5-10-25-8-2-1-3-9-25/h4,6-7,12H,1-3,5,8-11H2
InChIKeyHKAVWQNLXOMWLR-UHFFFAOYSA-N
MW407.40 g/mol
LogP2.16
Rot. Bonds5

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

3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile (PubChem CID 46865101) has the molecular formula C19H20F3N5O2 and a molecular weight of 407.40 g/mol. Its IUPAC name is 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile
PubChem CID46865101
Molecular FormulaC19H20F3N5O2
Molecular Weight407.40 g/mol
Exact Mass407.16
IUPAC Name3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(CCCN2CCCCC2)c1=O
InChIInChI=1S/C19H20F3N5O2/c20-19(21,22)14-6-4-7-15(12-14)27-18(29)26(17(28)16(13-23)24-27)11-5-10-25-8-2-1-3-9-25/h4,6-7,12H,1-3,5,8-11H2
InChIKeyHKAVWQNLXOMWLR-UHFFFAOYSA-N
XLogP2.16
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile with MolForge

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Related Compounds

2-[4-[4-(4-Methyl-3,5-dioxo-1,2,4-triazin-2-yl)butyl]piperazin-1-yl]benzonitrile
CID 118713094
4-methyl-2-(4-methylphenyl)-6-(piperidine-1-carbonyl)-1,2,4-triazine-3,5(2H,4H)-dione
CID 16029562
4-methyl-2-(4-methylphenyl)-6-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}-1,2,4-triazine-3,5(2H,4H)-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

Frequently Asked Questions

What is the IUPAC name of 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile (CID 46865101) is 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(CCCN2CCCCC2)c1=O.
What is the InChIKey of 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
The InChIKey is HKAVWQNLXOMWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O2/c20-19(21,22)14-6-4-7-15(12-14)27-18(29)26(17(28)16(13-23)24-27)11-5-10-25-8-2-1-3-9-25/h4,6-7,12H,1-3,5,8-11H2.
What are the key properties of 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile has a molecular weight of 407.40 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 46865101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).