[1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate

C17H14ClN5O3 — CID 18080722

IUPAC[1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
SMILESCC(OC(=O)c1cccc(-n2cnnn2)c1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C17H14ClN5O3/c1-11(16(24)20-14-6-3-5-13(18)9-14)26-17(25)12-4-2-7-15(8-12)23-10-19-21-22-23/h2-11H,1H3,(H,20,24)
InChIKeyFMPYPURQCFFOEW-UHFFFAOYSA-N
MW371.78 g/mol
LogP2.50
Rot. Bonds5

About [1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate

[1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate (PubChem CID 18080722) has the molecular formula C17H14ClN5O3 and a molecular weight of 371.78 g/mol. Its IUPAC name is [1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
PubChem CID18080722
Molecular FormulaC17H14ClN5O3
Molecular Weight371.78 g/mol
Exact Mass371.08
IUPAC Name[1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
SMILESCC(OC(=O)c1cccc(-n2cnnn2)c1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C17H14ClN5O3/c1-11(16(24)20-14-6-3-5-13(18)9-14)26-17(25)12-4-2-7-15(8-12)23-10-19-21-22-23/h2-11H,1H3,(H,20,24)
InChIKeyFMPYPURQCFFOEW-UHFFFAOYSA-N
XLogP2.50
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate 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 [1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate?
The IUPAC name of [1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate (CID 18080722) is [1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate?
The canonical SMILES for [1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate is CC(OC(=O)c1cccc(-n2cnnn2)c1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of [1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate?
The InChIKey is FMPYPURQCFFOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O3/c1-11(16(24)20-14-6-3-5-13(18)9-14)26-17(25)12-4-2-7-15(8-12)23-10-19-21-22-23/h2-11H,1H3,(H,20,24).
What are the key properties of [1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate?
[1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate has a molecular weight of 371.78 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 18080722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).