3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-(3-propan-2-ylphenyl)-1,2,4-triazine-6-carbonitrile

C21H27N5O2 — CID 46881458

IUPAC3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-(3-propan-2-ylphenyl)-1,2,4-triazine-6-carbonitrile
SMILESCC(C)c1cccc(-n2nc(C#N)c(=O)n(CCCN3CCCCC3)c2=O)c1
InChIInChI=1S/C21H27N5O2/c1-16(2)17-8-6-9-18(14-17)26-21(28)25(20(27)19(15-22)23-26)13-7-12-24-10-4-3-5-11-24/h6,8-9,14,16H,3-5,7,10-13H2,1-2H3
InChIKeyZYXLJLBAZLNCHS-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.27
Rot. Bonds6

About 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-(3-propan-2-ylphenyl)-1,2,4-triazine-6-carbonitrile

3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-(3-propan-2-ylphenyl)-1,2,4-triazine-6-carbonitrile (PubChem CID 46881458) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-(3-propan-2-ylphenyl)-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-(3-propan-2-ylphenyl)-1,2,4-triazine-6-carbonitrile
PubChem CID46881458
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-(3-propan-2-ylphenyl)-1,2,4-triazine-6-carbonitrile
SMILESCC(C)c1cccc(-n2nc(C#N)c(=O)n(CCCN3CCCCC3)c2=O)c1
InChIInChI=1S/C21H27N5O2/c1-16(2)17-8-6-9-18(14-17)26-21(28)25(20(27)19(15-22)23-26)13-7-12-24-10-4-3-5-11-24/h6,8-9,14,16H,3-5,7,10-13H2,1-2H3
InChIKeyZYXLJLBAZLNCHS-UHFFFAOYSA-N
XLogP2.27
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-(3-propan-2-ylphenyl)-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-(3-propan-2-ylphenyl)-1,2,4-triazine-6-carbonitrile (CID 46881458) is 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-(3-propan-2-ylphenyl)-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-(3-propan-2-ylphenyl)-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-(3-propan-2-ylphenyl)-1,2,4-triazine-6-carbonitrile is CC(C)c1cccc(-n2nc(C#N)c(=O)n(CCCN3CCCCC3)c2=O)c1.
What is the InChIKey of 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-(3-propan-2-ylphenyl)-1,2,4-triazine-6-carbonitrile?
The InChIKey is ZYXLJLBAZLNCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-16(2)17-8-6-9-18(14-17)26-21(28)25(20(27)19(15-22)23-26)13-7-12-24-10-4-3-5-11-24/h6,8-9,14,16H,3-5,7,10-13H2,1-2H3.
What are the key properties of 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-(3-propan-2-ylphenyl)-1,2,4-triazine-6-carbonitrile?
3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-(3-propan-2-ylphenyl)-1,2,4-triazine-6-carbonitrile has a molecular weight of 381.48 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-(3-propan-2-ylphenyl)-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 46881458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).