2-(3-tert-butylphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile

C17H20N4O2 — CID 46881950

IUPAC2-(3-tert-butylphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile
SMILESCCCn1c(=O)c(C#N)nn(-c2cccc(C(C)(C)C)c2)c1=O
InChIInChI=1S/C17H20N4O2/c1-5-9-20-15(22)14(11-18)19-21(16(20)23)13-8-6-7-12(10-13)17(2,3)4/h6-8,10H,5,9H2,1-4H3
InChIKeyIDPRSKHYOPZOHX-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.97
Rot. Bonds3

About 2-(3-tert-butylphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile

2-(3-tert-butylphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile (PubChem CID 46881950) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-(3-tert-butylphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-(3-tert-butylphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile
PubChem CID46881950
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name2-(3-tert-butylphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile
SMILESCCCn1c(=O)c(C#N)nn(-c2cccc(C(C)(C)C)c2)c1=O
InChIInChI=1S/C17H20N4O2/c1-5-9-20-15(22)14(11-18)19-21(16(20)23)13-8-6-7-12(10-13)17(2,3)4/h6-8,10H,5,9H2,1-4H3
InChIKeyIDPRSKHYOPZOHX-UHFFFAOYSA-N
XLogP1.97
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-(3-tert-butylphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile (CID 46881950) is 2-(3-tert-butylphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-(3-tert-butylphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-(3-tert-butylphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile is CCCn1c(=O)c(C#N)nn(-c2cccc(C(C)(C)C)c2)c1=O.
What is the InChIKey of 2-(3-tert-butylphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile?
The InChIKey is IDPRSKHYOPZOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-5-9-20-15(22)14(11-18)19-21(16(20)23)13-8-6-7-12(10-13)17(2,3)4/h6-8,10H,5,9H2,1-4H3.
What are the key properties of 2-(3-tert-butylphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile?
2-(3-tert-butylphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile has a molecular weight of 312.37 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 46881950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).