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

C14H11F3N4O2 — CID 46881913

IUPAC3,5-dioxo-4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile
SMILESCCCn1c(=O)c(C#N)nn(-c2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C14H11F3N4O2/c1-2-7-20-12(22)11(8-18)19-21(13(20)23)10-5-3-9(4-6-10)14(15,16)17/h3-6H,2,7H2,1H3
InChIKeyJZGOCAVIIPLZNA-UHFFFAOYSA-N
MW324.26 g/mol
LogP1.69
Rot. Bonds3

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

3,5-dioxo-4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile (PubChem CID 46881913) has the molecular formula C14H11F3N4O2 and a molecular weight of 324.26 g/mol. Its IUPAC name is 3,5-dioxo-4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name3,5-dioxo-4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile
PubChem CID46881913
Molecular FormulaC14H11F3N4O2
Molecular Weight324.26 g/mol
Exact Mass324.08
IUPAC Name3,5-dioxo-4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile
SMILESCCCn1c(=O)c(C#N)nn(-c2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C14H11F3N4O2/c1-2-7-20-12(22)11(8-18)19-21(13(20)23)10-5-3-9(4-6-10)14(15,16)17/h3-6H,2,7H2,1H3
InChIKeyJZGOCAVIIPLZNA-UHFFFAOYSA-N
XLogP1.69
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dioxo-4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 3,5-dioxo-4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile (CID 46881913) is 3,5-dioxo-4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 3,5-dioxo-4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 3,5-dioxo-4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile is CCCn1c(=O)c(C#N)nn(-c2ccc(C(F)(F)F)cc2)c1=O.
What is the InChIKey of 3,5-dioxo-4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
The InChIKey is JZGOCAVIIPLZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O2/c1-2-7-20-12(22)11(8-18)19-21(13(20)23)10-5-3-9(4-6-10)14(15,16)17/h3-6H,2,7H2,1H3.
What are the key properties of 3,5-dioxo-4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
3,5-dioxo-4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile has a molecular weight of 324.26 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dioxo-4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 46881913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).