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

C16H18N4O2 — CID 46881949

IUPAC3,5-dioxo-2-(3-propan-2-ylphenyl)-4-propyl-1,2,4-triazine-6-carbonitrile
SMILESCCCn1c(=O)c(C#N)nn(-c2cccc(C(C)C)c2)c1=O
InChIInChI=1S/C16H18N4O2/c1-4-8-19-15(21)14(10-17)18-20(16(19)22)13-7-5-6-12(9-13)11(2)3/h5-7,9,11H,4,8H2,1-3H3
InChIKeyQKDACBKIFDQPPU-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.80
Rot. Bonds4

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

3,5-dioxo-2-(3-propan-2-ylphenyl)-4-propyl-1,2,4-triazine-6-carbonitrile (PubChem CID 46881949) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 3,5-dioxo-2-(3-propan-2-ylphenyl)-4-propyl-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name3,5-dioxo-2-(3-propan-2-ylphenyl)-4-propyl-1,2,4-triazine-6-carbonitrile
PubChem CID46881949
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name3,5-dioxo-2-(3-propan-2-ylphenyl)-4-propyl-1,2,4-triazine-6-carbonitrile
SMILESCCCn1c(=O)c(C#N)nn(-c2cccc(C(C)C)c2)c1=O
InChIInChI=1S/C16H18N4O2/c1-4-8-19-15(21)14(10-17)18-20(16(19)22)13-7-5-6-12(9-13)11(2)3/h5-7,9,11H,4,8H2,1-3H3
InChIKeyQKDACBKIFDQPPU-UHFFFAOYSA-N
XLogP1.80
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dioxo-2-(3-propan-2-ylphenyl)-4-propyl-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 3,5-dioxo-2-(3-propan-2-ylphenyl)-4-propyl-1,2,4-triazine-6-carbonitrile (CID 46881949) is 3,5-dioxo-2-(3-propan-2-ylphenyl)-4-propyl-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 3,5-dioxo-2-(3-propan-2-ylphenyl)-4-propyl-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 3,5-dioxo-2-(3-propan-2-ylphenyl)-4-propyl-1,2,4-triazine-6-carbonitrile is CCCn1c(=O)c(C#N)nn(-c2cccc(C(C)C)c2)c1=O.
What is the InChIKey of 3,5-dioxo-2-(3-propan-2-ylphenyl)-4-propyl-1,2,4-triazine-6-carbonitrile?
The InChIKey is QKDACBKIFDQPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-4-8-19-15(21)14(10-17)18-20(16(19)22)13-7-5-6-12(9-13)11(2)3/h5-7,9,11H,4,8H2,1-3H3.
What are the key properties of 3,5-dioxo-2-(3-propan-2-ylphenyl)-4-propyl-1,2,4-triazine-6-carbonitrile?
3,5-dioxo-2-(3-propan-2-ylphenyl)-4-propyl-1,2,4-triazine-6-carbonitrile has a molecular weight of 298.35 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dioxo-2-(3-propan-2-ylphenyl)-4-propyl-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 46881949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).