ethyl 4-[3-(tetrazol-1-yl)propanoylamino]benzoate

C13H15N5O3 — CID 5300444

IUPACethyl 4-[3-(tetrazol-1-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCn2cnnn2)cc1
InChIInChI=1S/C13H15N5O3/c1-2-21-13(20)10-3-5-11(6-4-10)15-12(19)7-8-18-9-14-16-17-18/h3-6,9H,2,7-8H2,1H3,(H,15,19)
InChIKeyGUJHESAMOISULT-UHFFFAOYSA-N
MW289.30 g/mol
LogP0.88
Rot. Bonds6

About ethyl 4-[3-(tetrazol-1-yl)propanoylamino]benzoate

ethyl 4-[3-(tetrazol-1-yl)propanoylamino]benzoate (PubChem CID 5300444) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is ethyl 4-[3-(tetrazol-1-yl)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(tetrazol-1-yl)propanoylamino]benzoate
PubChem CID5300444
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Nameethyl 4-[3-(tetrazol-1-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCn2cnnn2)cc1
InChIInChI=1S/C13H15N5O3/c1-2-21-13(20)10-3-5-11(6-4-10)15-12(19)7-8-18-9-14-16-17-18/h3-6,9H,2,7-8H2,1H3,(H,15,19)
InChIKeyGUJHESAMOISULT-UHFFFAOYSA-N
XLogP0.88
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(tetrazol-1-yl)propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-(tetrazol-1-yl)propanoylamino]benzoate (CID 5300444) is ethyl 4-[3-(tetrazol-1-yl)propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-(tetrazol-1-yl)propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-(tetrazol-1-yl)propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCn2cnnn2)cc1.
What is the InChIKey of ethyl 4-[3-(tetrazol-1-yl)propanoylamino]benzoate?
The InChIKey is GUJHESAMOISULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-2-21-13(20)10-3-5-11(6-4-10)15-12(19)7-8-18-9-14-16-17-18/h3-6,9H,2,7-8H2,1H3,(H,15,19).
What are the key properties of ethyl 4-[3-(tetrazol-1-yl)propanoylamino]benzoate?
ethyl 4-[3-(tetrazol-1-yl)propanoylamino]benzoate has a molecular weight of 289.30 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(tetrazol-1-yl)propanoylamino]benzoate is sourced from PubChem (CID 5300444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).