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

C16H16F3N5O2 — CID 46882044

IUPAC4-[3-(dimethylamino)propyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile
SMILESCN(C)CCCn1c(=O)c(C#N)nn(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C16H16F3N5O2/c1-22(2)7-4-8-23-14(25)13(10-20)21-24(15(23)26)12-6-3-5-11(9-12)16(17,18)19/h3,5-6,9H,4,7-8H2,1-2H3
InChIKeyWWDWYXJGHLKGIX-UHFFFAOYSA-N
MW367.33 g/mol
LogP1.24
Rot. Bonds5

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

4-[3-(dimethylamino)propyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile (PubChem CID 46882044) has the molecular formula C16H16F3N5O2 and a molecular weight of 367.33 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name4-[3-(dimethylamino)propyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile
PubChem CID46882044
Molecular FormulaC16H16F3N5O2
Molecular Weight367.33 g/mol
Exact Mass367.13
IUPAC Name4-[3-(dimethylamino)propyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile
SMILESCN(C)CCCn1c(=O)c(C#N)nn(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C16H16F3N5O2/c1-22(2)7-4-8-23-14(25)13(10-20)21-24(15(23)26)12-6-3-5-11(9-12)16(17,18)19/h3,5-6,9H,4,7-8H2,1-2H3
InChIKeyWWDWYXJGHLKGIX-UHFFFAOYSA-N
XLogP1.24
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 4-[3-(dimethylamino)propyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile (CID 46882044) is 4-[3-(dimethylamino)propyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 4-[3-(dimethylamino)propyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 4-[3-(dimethylamino)propyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile is CN(C)CCCn1c(=O)c(C#N)nn(-c2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 4-[3-(dimethylamino)propyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
The InChIKey is WWDWYXJGHLKGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O2/c1-22(2)7-4-8-23-14(25)13(10-20)21-24(15(23)26)12-6-3-5-11(9-12)16(17,18)19/h3,5-6,9H,4,7-8H2,1-2H3.
What are the key properties of 4-[3-(dimethylamino)propyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
4-[3-(dimethylamino)propyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile has a molecular weight of 367.33 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 46882044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).