2-[4-[(4-chlorophenyl)-cyanomethyl]-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid

C20H15ClN4O4 — CID 21288228

IUPAC2-[4-[(4-chlorophenyl)-cyanomethyl]-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
SMILESCc1cc(-n2nc(C(=O)O)c(=O)[nH]c2=O)cc(C)c1C(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C20H15ClN4O4/c1-10-7-14(25-20(29)23-18(26)17(24-25)19(27)28)8-11(2)16(10)15(9-22)12-3-5-13(21)6-4-12/h3-8,15H,1-2H3,(H,27,28)(H,23,26,29)
InChIKeyRFGXKBDHZWIZBA-UHFFFAOYSA-N
MW410.82 g/mol
LogP2.54
Rot. Bonds4

About 2-[4-[(4-chlorophenyl)-cyanomethyl]-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid

2-[4-[(4-chlorophenyl)-cyanomethyl]-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid (PubChem CID 21288228) has the molecular formula C20H15ClN4O4 and a molecular weight of 410.82 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)-cyanomethyl]-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)-cyanomethyl]-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
PubChem CID21288228
Molecular FormulaC20H15ClN4O4
Molecular Weight410.82 g/mol
Exact Mass410.08
IUPAC Name2-[4-[(4-chlorophenyl)-cyanomethyl]-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
SMILESCc1cc(-n2nc(C(=O)O)c(=O)[nH]c2=O)cc(C)c1C(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C20H15ClN4O4/c1-10-7-14(25-20(29)23-18(26)17(24-25)19(27)28)8-11(2)16(10)15(9-22)12-3-5-13(21)6-4-12/h3-8,15H,1-2H3,(H,27,28)(H,23,26,29)
InChIKeyRFGXKBDHZWIZBA-UHFFFAOYSA-N
XLogP2.54
TPSA128.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.82
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)-cyanomethyl]-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The IUPAC name of 2-[4-[(4-chlorophenyl)-cyanomethyl]-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid (CID 21288228) is 2-[4-[(4-chlorophenyl)-cyanomethyl]-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)-cyanomethyl]-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The canonical SMILES for 2-[4-[(4-chlorophenyl)-cyanomethyl]-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid is Cc1cc(-n2nc(C(=O)O)c(=O)[nH]c2=O)cc(C)c1C(C#N)c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)-cyanomethyl]-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The InChIKey is RFGXKBDHZWIZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O4/c1-10-7-14(25-20(29)23-18(26)17(24-25)19(27)28)8-11(2)16(10)15(9-22)12-3-5-13(21)6-4-12/h3-8,15H,1-2H3,(H,27,28)(H,23,26,29).
What are the key properties of 2-[4-[(4-chlorophenyl)-cyanomethyl]-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
2-[4-[(4-chlorophenyl)-cyanomethyl]-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid has a molecular weight of 410.82 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)-cyanomethyl]-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid is sourced from PubChem (CID 21288228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).