ethyl 4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]benzoate

C18H17N5O3 — CID 1267856

IUPACethyl 4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2nnc(-c3ccccc3)n2)cc1
InChIInChI=1S/C18H17N5O3/c1-2-26-18(25)14-8-10-15(11-9-14)19-16(24)12-23-21-17(20-22-23)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,19,24)
InChIKeyVWNALFAWLZSMNH-UHFFFAOYSA-N
MW351.37 g/mol
LogP2.16
Rot. Bonds6

About ethyl 4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]benzoate

ethyl 4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]benzoate (PubChem CID 1267856) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is ethyl 4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]benzoate
PubChem CID1267856
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Nameethyl 4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2nnc(-c3ccccc3)n2)cc1
InChIInChI=1S/C18H17N5O3/c1-2-26-18(25)14-8-10-15(11-9-14)19-16(24)12-23-21-17(20-22-23)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,19,24)
InChIKeyVWNALFAWLZSMNH-UHFFFAOYSA-N
XLogP2.16
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]benzoate (CID 1267856) is ethyl 4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2nnc(-c3ccccc3)n2)cc1.
What is the InChIKey of ethyl 4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]benzoate?
The InChIKey is VWNALFAWLZSMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-2-26-18(25)14-8-10-15(11-9-14)19-16(24)12-23-21-17(20-22-23)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,19,24).
What are the key properties of ethyl 4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]benzoate?
ethyl 4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]benzoate has a molecular weight of 351.37 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 1267856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).