5-(4-cyclopropyl-1-methyl-2-oxo-3H-quinoxalin-6-yl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid

C22H21N5O3 — CID 146322279

IUPAC5-(4-cyclopropyl-1-methyl-2-oxo-3H-quinoxalin-6-yl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)nc2-c2ccc3c(c2)N(C2CC2)CC(=O)N3C)cc1
InChIInChI=1S/C22H21N5O3/c1-13-3-6-16(7-4-13)27-21(23-20(24-27)22(29)30)14-5-10-17-18(11-14)26(15-8-9-15)12-19(28)25(17)2/h3-7,10-11,15H,8-9,12H2,1-2H3,(H,29,30)
InChIKeyFSFPZNPUOKGUFW-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.89
Rot. Bonds4

About 5-(4-cyclopropyl-1-methyl-2-oxo-3H-quinoxalin-6-yl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid

5-(4-cyclopropyl-1-methyl-2-oxo-3H-quinoxalin-6-yl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 146322279) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 5-(4-cyclopropyl-1-methyl-2-oxo-3H-quinoxalin-6-yl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-cyclopropyl-1-methyl-2-oxo-3H-quinoxalin-6-yl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID146322279
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name5-(4-cyclopropyl-1-methyl-2-oxo-3H-quinoxalin-6-yl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)nc2-c2ccc3c(c2)N(C2CC2)CC(=O)N3C)cc1
InChIInChI=1S/C22H21N5O3/c1-13-3-6-16(7-4-13)27-21(23-20(24-27)22(29)30)14-5-10-17-18(11-14)26(15-8-9-15)12-19(28)25(17)2/h3-7,10-11,15H,8-9,12H2,1-2H3,(H,29,30)
InChIKeyFSFPZNPUOKGUFW-UHFFFAOYSA-N
XLogP2.89
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropyl-1-methyl-2-oxo-3H-quinoxalin-6-yl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-(4-cyclopropyl-1-methyl-2-oxo-3H-quinoxalin-6-yl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid (CID 146322279) is 5-(4-cyclopropyl-1-methyl-2-oxo-3H-quinoxalin-6-yl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-(4-cyclopropyl-1-methyl-2-oxo-3H-quinoxalin-6-yl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-(4-cyclopropyl-1-methyl-2-oxo-3H-quinoxalin-6-yl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid is Cc1ccc(-n2nc(C(=O)O)nc2-c2ccc3c(c2)N(C2CC2)CC(=O)N3C)cc1.
What is the InChIKey of 5-(4-cyclopropyl-1-methyl-2-oxo-3H-quinoxalin-6-yl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is FSFPZNPUOKGUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-13-3-6-16(7-4-13)27-21(23-20(24-27)22(29)30)14-5-10-17-18(11-14)26(15-8-9-15)12-19(28)25(17)2/h3-7,10-11,15H,8-9,12H2,1-2H3,(H,29,30).
What are the key properties of 5-(4-cyclopropyl-1-methyl-2-oxo-3H-quinoxalin-6-yl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid?
5-(4-cyclopropyl-1-methyl-2-oxo-3H-quinoxalin-6-yl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 403.44 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclopropyl-1-methyl-2-oxo-3H-quinoxalin-6-yl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 146322279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).