6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one

C19H21F3N4O2 — CID 135872209

IUPAC6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one
SMILESCC1CCN(C(=O)CCc2nnc(-c3cccc(C(F)(F)F)c3)[nH]c2=O)CC1
InChIInChI=1S/C19H21F3N4O2/c1-12-7-9-26(10-8-12)16(27)6-5-15-18(28)23-17(25-24-15)13-3-2-4-14(11-13)19(20,21)22/h2-4,11-12H,5-10H2,1H3,(H,23,25,28)
InChIKeyAODMNXHFTFABNB-UHFFFAOYSA-N
MW394.40 g/mol
LogP3.04
Rot. Bonds4

About 6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one

6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one (PubChem CID 135872209) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is 6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one
PubChem CID135872209
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC Name6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one
SMILESCC1CCN(C(=O)CCc2nnc(-c3cccc(C(F)(F)F)c3)[nH]c2=O)CC1
InChIInChI=1S/C19H21F3N4O2/c1-12-7-9-26(10-8-12)16(27)6-5-15-18(28)23-17(25-24-15)13-3-2-4-14(11-13)19(20,21)22/h2-4,11-12H,5-10H2,1H3,(H,23,25,28)
InChIKeyAODMNXHFTFABNB-UHFFFAOYSA-N
XLogP3.04
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one (CID 135872209) is 6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one is CC1CCN(C(=O)CCc2nnc(-c3cccc(C(F)(F)F)c3)[nH]c2=O)CC1.
What is the InChIKey of 6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one?
The InChIKey is AODMNXHFTFABNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c1-12-7-9-26(10-8-12)16(27)6-5-15-18(28)23-17(25-24-15)13-3-2-4-14(11-13)19(20,21)22/h2-4,11-12H,5-10H2,1H3,(H,23,25,28).
What are the key properties of 6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one?
6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one has a molecular weight of 394.40 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135872209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).