6-[2-(4-chlorophenyl)ethenyl]-3-methyl-2-oxo-7H-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid

C20H15ClN4O3 — CID 126819672

IUPAC6-[2-(4-chlorophenyl)ethenyl]-3-methyl-2-oxo-7H-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid
SMILESCc1nn2c(nc1=O)-c1ccccc1NC2(C=Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C20H15ClN4O3/c1-12-18(26)22-17-15-4-2-3-5-16(15)23-20(19(27)28,25(17)24-12)11-10-13-6-8-14(21)9-7-13/h2-11,23H,1H3,(H,27,28)
InChIKeyRWGYGISFIBSWAT-UHFFFAOYSA-N
MW394.82 g/mol
LogP3.14
Rot. Bonds3

About 6-[2-(4-chlorophenyl)ethenyl]-3-methyl-2-oxo-7H-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid

6-[2-(4-chlorophenyl)ethenyl]-3-methyl-2-oxo-7H-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid (PubChem CID 126819672) has the molecular formula C20H15ClN4O3 and a molecular weight of 394.82 g/mol. Its IUPAC name is 6-[2-(4-chlorophenyl)ethenyl]-3-methyl-2-oxo-7H-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid.

Molecular Properties

Compound Name6-[2-(4-chlorophenyl)ethenyl]-3-methyl-2-oxo-7H-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid
PubChem CID126819672
Molecular FormulaC20H15ClN4O3
Molecular Weight394.82 g/mol
Exact Mass394.08
IUPAC Name6-[2-(4-chlorophenyl)ethenyl]-3-methyl-2-oxo-7H-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid
SMILESCc1nn2c(nc1=O)-c1ccccc1NC2(C=Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C20H15ClN4O3/c1-12-18(26)22-17-15-4-2-3-5-16(15)23-20(19(27)28,25(17)24-12)11-10-13-6-8-14(21)9-7-13/h2-11,23H,1H3,(H,27,28)
InChIKeyRWGYGISFIBSWAT-UHFFFAOYSA-N
XLogP3.14
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.82
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chlorophenyl)ethenyl]-3-methyl-2-oxo-7H-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid?
The IUPAC name of 6-[2-(4-chlorophenyl)ethenyl]-3-methyl-2-oxo-7H-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid (CID 126819672) is 6-[2-(4-chlorophenyl)ethenyl]-3-methyl-2-oxo-7H-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid.
What is the SMILES notation for 6-[2-(4-chlorophenyl)ethenyl]-3-methyl-2-oxo-7H-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid?
The canonical SMILES for 6-[2-(4-chlorophenyl)ethenyl]-3-methyl-2-oxo-7H-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid is Cc1nn2c(nc1=O)-c1ccccc1NC2(C=Cc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 6-[2-(4-chlorophenyl)ethenyl]-3-methyl-2-oxo-7H-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid?
The InChIKey is RWGYGISFIBSWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O3/c1-12-18(26)22-17-15-4-2-3-5-16(15)23-20(19(27)28,25(17)24-12)11-10-13-6-8-14(21)9-7-13/h2-11,23H,1H3,(H,27,28).
What are the key properties of 6-[2-(4-chlorophenyl)ethenyl]-3-methyl-2-oxo-7H-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid?
6-[2-(4-chlorophenyl)ethenyl]-3-methyl-2-oxo-7H-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid has a molecular weight of 394.82 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorophenyl)ethenyl]-3-methyl-2-oxo-7H-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid is sourced from PubChem (CID 126819672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).