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

C15H14F3N5O2 — CID 46881401

IUPAC4-[2-(dimethylamino)ethyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile
SMILESCN(C)CCn1c(=O)c(C#N)nn(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C15H14F3N5O2/c1-21(2)6-7-22-13(24)12(9-19)20-23(14(22)25)11-5-3-4-10(8-11)15(16,17)18/h3-5,8H,6-7H2,1-2H3
InChIKeyHJCHHCDUMQBSQQ-UHFFFAOYSA-N
MW353.30 g/mol
LogP0.85
Rot. Bonds4

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

4-[2-(dimethylamino)ethyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile (PubChem CID 46881401) has the molecular formula C15H14F3N5O2 and a molecular weight of 353.30 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile
PubChem CID46881401
Molecular FormulaC15H14F3N5O2
Molecular Weight353.30 g/mol
Exact Mass353.11
IUPAC Name4-[2-(dimethylamino)ethyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile
SMILESCN(C)CCn1c(=O)c(C#N)nn(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C15H14F3N5O2/c1-21(2)6-7-22-13(24)12(9-19)20-23(14(22)25)11-5-3-4-10(8-11)15(16,17)18/h3-5,8H,6-7H2,1-2H3
InChIKeyHJCHHCDUMQBSQQ-UHFFFAOYSA-N
XLogP0.85
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 4-[2-(dimethylamino)ethyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile (CID 46881401) is 4-[2-(dimethylamino)ethyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 4-[2-(dimethylamino)ethyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile is CN(C)CCn1c(=O)c(C#N)nn(-c2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 4-[2-(dimethylamino)ethyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
The InChIKey is HJCHHCDUMQBSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O2/c1-21(2)6-7-22-13(24)12(9-19)20-23(14(22)25)11-5-3-4-10(8-11)15(16,17)18/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 4-[2-(dimethylamino)ethyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
4-[2-(dimethylamino)ethyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile has a molecular weight of 353.30 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 46881401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).