ethyl 4-(2H-tetrazol-5-ylcarbamoylamino)benzoate

C11H12N6O3 — CID 4311746

IUPACethyl 4-(2H-tetrazol-5-ylcarbamoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2nn[nH]n2)cc1
InChIInChI=1S/C11H12N6O3/c1-2-20-9(18)7-3-5-8(6-4-7)12-11(19)13-10-14-16-17-15-10/h3-6H,2H2,1H3,(H3,12,13,14,15,16,17,19)
InChIKeyWWUFAVDYMAMLHC-UHFFFAOYSA-N
MW276.26 g/mol
LogP1.02
Rot. Bonds4

About ethyl 4-(2H-tetrazol-5-ylcarbamoylamino)benzoate

ethyl 4-(2H-tetrazol-5-ylcarbamoylamino)benzoate (PubChem CID 4311746) has the molecular formula C11H12N6O3 and a molecular weight of 276.26 g/mol. Its IUPAC name is ethyl 4-(2H-tetrazol-5-ylcarbamoylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(2H-tetrazol-5-ylcarbamoylamino)benzoate
PubChem CID4311746
Molecular FormulaC11H12N6O3
Molecular Weight276.26 g/mol
Exact Mass276.10
IUPAC Nameethyl 4-(2H-tetrazol-5-ylcarbamoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2nn[nH]n2)cc1
InChIInChI=1S/C11H12N6O3/c1-2-20-9(18)7-3-5-8(6-4-7)12-11(19)13-10-14-16-17-15-10/h3-6H,2H2,1H3,(H3,12,13,14,15,16,17,19)
InChIKeyWWUFAVDYMAMLHC-UHFFFAOYSA-N
XLogP1.02
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2H-tetrazol-5-ylcarbamoylamino)benzoate?
The IUPAC name of ethyl 4-(2H-tetrazol-5-ylcarbamoylamino)benzoate (CID 4311746) is ethyl 4-(2H-tetrazol-5-ylcarbamoylamino)benzoate.
What is the SMILES notation for ethyl 4-(2H-tetrazol-5-ylcarbamoylamino)benzoate?
The canonical SMILES for ethyl 4-(2H-tetrazol-5-ylcarbamoylamino)benzoate is CCOC(=O)c1ccc(NC(=O)Nc2nn[nH]n2)cc1.
What is the InChIKey of ethyl 4-(2H-tetrazol-5-ylcarbamoylamino)benzoate?
The InChIKey is WWUFAVDYMAMLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O3/c1-2-20-9(18)7-3-5-8(6-4-7)12-11(19)13-10-14-16-17-15-10/h3-6H,2H2,1H3,(H3,12,13,14,15,16,17,19).
What are the key properties of ethyl 4-(2H-tetrazol-5-ylcarbamoylamino)benzoate?
ethyl 4-(2H-tetrazol-5-ylcarbamoylamino)benzoate has a molecular weight of 276.26 g/mol, XLogP of 1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2H-tetrazol-5-ylcarbamoylamino)benzoate is sourced from PubChem (CID 4311746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).