2-chloro-4-methyl-N-(1,2,4-triazol-4-yl)benzamide;2,3-dichloro-N-(1,2,4-triazol-4-yl)benzamide;oxalic acid

C21H17Cl3N8O6 — CID 67367317

IUPAC2-chloro-4-methyl-N-(1,2,4-triazol-4-yl)benzamide;2,3-dichloro-N-(1,2,4-triazol-4-yl)benzamide;oxalic acid
SMILESCc1ccc(C(=O)Nn2cnnc2)c(Cl)c1.O=C(Nn1cnnc1)c1cccc(Cl)c1Cl.O=C(O)C(=O)O
InChIInChI=1S/C10H9ClN4O.C9H6Cl2N4O.C2H2O4/c1-7-2-3-8(9(11)4-7)10(16)14-15-5-12-13-6-15;10-7-3-1-2-6(8(7)11)9(16)14-15-4-12-13-5-15;3-1(4)2(5)6/h2-6H,1H3,(H,14,16);1-5H,(H,14,16);(H,3,4)(H,5,6)
InChIKeyPIEDDKWHUVGCGV-UHFFFAOYSA-N
MW583.78 g/mol
LogP2.75
Rot. Bonds4

About 2-chloro-4-methyl-N-(1,2,4-triazol-4-yl)benzamide;2,3-dichloro-N-(1,2,4-triazol-4-yl)benzamide;oxalic acid

2-chloro-4-methyl-N-(1,2,4-triazol-4-yl)benzamide;2,3-dichloro-N-(1,2,4-triazol-4-yl)benzamide;oxalic acid (PubChem CID 67367317) has the molecular formula C21H17Cl3N8O6 and a molecular weight of 583.78 g/mol. Its IUPAC name is 2-chloro-4-methyl-N-(1,2,4-triazol-4-yl)benzamide;2,3-dichloro-N-(1,2,4-triazol-4-yl)benzamide;oxalic acid.

Molecular Properties

Compound Name2-chloro-4-methyl-N-(1,2,4-triazol-4-yl)benzamide;2,3-dichloro-N-(1,2,4-triazol-4-yl)benzamide;oxalic acid
PubChem CID67367317
Molecular FormulaC21H17Cl3N8O6
Molecular Weight583.78 g/mol
Exact Mass582.03
IUPAC Name2-chloro-4-methyl-N-(1,2,4-triazol-4-yl)benzamide;2,3-dichloro-N-(1,2,4-triazol-4-yl)benzamide;oxalic acid
SMILESCc1ccc(C(=O)Nn2cnnc2)c(Cl)c1.O=C(Nn1cnnc1)c1cccc(Cl)c1Cl.O=C(O)C(=O)O
InChIInChI=1S/C10H9ClN4O.C9H6Cl2N4O.C2H2O4/c1-7-2-3-8(9(11)4-7)10(16)14-15-5-12-13-6-15;10-7-3-1-2-6(8(7)11)9(16)14-15-4-12-13-5-15;3-1(4)2(5)6/h2-6H,1H3,(H,14,16);1-5H,(H,14,16);(H,3,4)(H,5,6)
InChIKeyPIEDDKWHUVGCGV-UHFFFAOYSA-N
XLogP2.75
TPSA194.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.78
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-chloro-4-methyl-N-(1,2,4-triazol-4-yl)benzamide;2,3-dichloro-N-(1,2,4-triazol-4-yl)benzamide;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-N-(1,2,4-triazol-4-yl)benzamide;2,3-dichloro-N-(1,2,4-triazol-4-yl)benzamide;oxalic acid?
The IUPAC name of 2-chloro-4-methyl-N-(1,2,4-triazol-4-yl)benzamide;2,3-dichloro-N-(1,2,4-triazol-4-yl)benzamide;oxalic acid (CID 67367317) is 2-chloro-4-methyl-N-(1,2,4-triazol-4-yl)benzamide;2,3-dichloro-N-(1,2,4-triazol-4-yl)benzamide;oxalic acid.
What is the SMILES notation for 2-chloro-4-methyl-N-(1,2,4-triazol-4-yl)benzamide;2,3-dichloro-N-(1,2,4-triazol-4-yl)benzamide;oxalic acid?
The canonical SMILES for 2-chloro-4-methyl-N-(1,2,4-triazol-4-yl)benzamide;2,3-dichloro-N-(1,2,4-triazol-4-yl)benzamide;oxalic acid is Cc1ccc(C(=O)Nn2cnnc2)c(Cl)c1.O=C(Nn1cnnc1)c1cccc(Cl)c1Cl.O=C(O)C(=O)O.
What is the InChIKey of 2-chloro-4-methyl-N-(1,2,4-triazol-4-yl)benzamide;2,3-dichloro-N-(1,2,4-triazol-4-yl)benzamide;oxalic acid?
The InChIKey is PIEDDKWHUVGCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O.C9H6Cl2N4O.C2H2O4/c1-7-2-3-8(9(11)4-7)10(16)14-15-5-12-13-6-15;10-7-3-1-2-6(8(7)11)9(16)14-15-4-12-13-5-15;3-1(4)2(5)6/h2-6H,1H3,(H,14,16);1-5H,(H,14,16);(H,3,4)(H,5,6).
What are the key properties of 2-chloro-4-methyl-N-(1,2,4-triazol-4-yl)benzamide;2,3-dichloro-N-(1,2,4-triazol-4-yl)benzamide;oxalic acid?
2-chloro-4-methyl-N-(1,2,4-triazol-4-yl)benzamide;2,3-dichloro-N-(1,2,4-triazol-4-yl)benzamide;oxalic acid has a molecular weight of 583.78 g/mol, XLogP of 2.75, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-N-(1,2,4-triazol-4-yl)benzamide;2,3-dichloro-N-(1,2,4-triazol-4-yl)benzamide;oxalic acid is sourced from PubChem (CID 67367317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).