3-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoic acid

C17H13Cl2N5O4 — CID 58502487

IUPAC3-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoic acid
SMILESCCN(C(=O)n1nnn(-c2c(Cl)cccc2Cl)c1=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C17H13Cl2N5O4/c1-2-22(11-6-3-5-10(9-11)15(25)26)16(27)24-17(28)23(20-21-24)14-12(18)7-4-8-13(14)19/h3-9H,2H2,1H3,(H,25,26)
InChIKeyZGWIJECZKGVQHB-UHFFFAOYSA-N
MW422.23 g/mol
LogP2.93
Rot. Bonds4

About 3-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoic acid

3-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoic acid (PubChem CID 58502487) has the molecular formula C17H13Cl2N5O4 and a molecular weight of 422.23 g/mol. Its IUPAC name is 3-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoic acid
PubChem CID58502487
Molecular FormulaC17H13Cl2N5O4
Molecular Weight422.23 g/mol
Exact Mass421.03
IUPAC Name3-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoic acid
SMILESCCN(C(=O)n1nnn(-c2c(Cl)cccc2Cl)c1=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C17H13Cl2N5O4/c1-2-22(11-6-3-5-10(9-11)15(25)26)16(27)24-17(28)23(20-21-24)14-12(18)7-4-8-13(14)19/h3-9H,2H2,1H3,(H,25,26)
InChIKeyZGWIJECZKGVQHB-UHFFFAOYSA-N
XLogP2.93
TPSA110.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.23
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoic 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 3-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoic acid?
The IUPAC name of 3-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoic acid (CID 58502487) is 3-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoic acid.
What is the SMILES notation for 3-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoic acid?
The canonical SMILES for 3-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoic acid is CCN(C(=O)n1nnn(-c2c(Cl)cccc2Cl)c1=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoic acid?
The InChIKey is ZGWIJECZKGVQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N5O4/c1-2-22(11-6-3-5-10(9-11)15(25)26)16(27)24-17(28)23(20-21-24)14-12(18)7-4-8-13(14)19/h3-9H,2H2,1H3,(H,25,26).
What are the key properties of 3-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoic acid?
3-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoic acid has a molecular weight of 422.23 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoic acid is sourced from PubChem (CID 58502487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).