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

C18H18F3N5O3 — CID 46881402

IUPAC4-(3-morpholin-4-ylpropyl)-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(CCCN2CCOCC2)c1=O
InChIInChI=1S/C18H18F3N5O3/c19-18(20,21)13-3-1-4-14(11-13)26-17(28)25(16(27)15(12-22)23-26)6-2-5-24-7-9-29-10-8-24/h1,3-4,11H,2,5-10H2
InChIKeyNRHWNGMXSFQBPR-UHFFFAOYSA-N
MW409.37 g/mol
LogP1.01
Rot. Bonds5

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

4-(3-morpholin-4-ylpropyl)-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile (PubChem CID 46881402) has the molecular formula C18H18F3N5O3 and a molecular weight of 409.37 g/mol. Its IUPAC name is 4-(3-morpholin-4-ylpropyl)-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name4-(3-morpholin-4-ylpropyl)-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile
PubChem CID46881402
Molecular FormulaC18H18F3N5O3
Molecular Weight409.37 g/mol
Exact Mass409.14
IUPAC Name4-(3-morpholin-4-ylpropyl)-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(CCCN2CCOCC2)c1=O
InChIInChI=1S/C18H18F3N5O3/c19-18(20,21)13-3-1-4-14(11-13)26-17(28)25(16(27)15(12-22)23-26)6-2-5-24-7-9-29-10-8-24/h1,3-4,11H,2,5-10H2
InChIKeyNRHWNGMXSFQBPR-UHFFFAOYSA-N
XLogP1.01
TPSA93.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3-morpholin-4-ylpropyl)-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 4-(3-morpholin-4-ylpropyl)-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile (CID 46881402) is 4-(3-morpholin-4-ylpropyl)-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 4-(3-morpholin-4-ylpropyl)-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 4-(3-morpholin-4-ylpropyl)-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(CCCN2CCOCC2)c1=O.
What is the InChIKey of 4-(3-morpholin-4-ylpropyl)-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
The InChIKey is NRHWNGMXSFQBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O3/c19-18(20,21)13-3-1-4-14(11-13)26-17(28)25(16(27)15(12-22)23-26)6-2-5-24-7-9-29-10-8-24/h1,3-4,11H,2,5-10H2.
What are the key properties of 4-(3-morpholin-4-ylpropyl)-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
4-(3-morpholin-4-ylpropyl)-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile has a molecular weight of 409.37 g/mol, XLogP of 1.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-morpholin-4-ylpropyl)-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 46881402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).