N-ethyl-N-(2-fluorophenyl)-5-oxo-4-(2-phenoxyphenyl)tetrazole-1-carboxamide

C22H18FN5O3 — CID 58502221

IUPACN-ethyl-N-(2-fluorophenyl)-5-oxo-4-(2-phenoxyphenyl)tetrazole-1-carboxamide
SMILESCCN(C(=O)n1nnn(-c2ccccc2Oc2ccccc2)c1=O)c1ccccc1F
InChIInChI=1S/C22H18FN5O3/c1-2-26(18-13-7-6-12-17(18)23)21(29)28-22(30)27(24-25-28)19-14-8-9-15-20(19)31-16-10-4-3-5-11-16/h3-15H,2H2,1H3
InChIKeyBQLAWOBOKXDDIO-UHFFFAOYSA-N
MW419.42 g/mol
LogP3.86
Rot. Bonds5

About N-ethyl-N-(2-fluorophenyl)-5-oxo-4-(2-phenoxyphenyl)tetrazole-1-carboxamide

N-ethyl-N-(2-fluorophenyl)-5-oxo-4-(2-phenoxyphenyl)tetrazole-1-carboxamide (PubChem CID 58502221) has the molecular formula C22H18FN5O3 and a molecular weight of 419.42 g/mol. Its IUPAC name is N-ethyl-N-(2-fluorophenyl)-5-oxo-4-(2-phenoxyphenyl)tetrazole-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-(2-fluorophenyl)-5-oxo-4-(2-phenoxyphenyl)tetrazole-1-carboxamide
PubChem CID58502221
Molecular FormulaC22H18FN5O3
Molecular Weight419.42 g/mol
Exact Mass419.14
IUPAC NameN-ethyl-N-(2-fluorophenyl)-5-oxo-4-(2-phenoxyphenyl)tetrazole-1-carboxamide
SMILESCCN(C(=O)n1nnn(-c2ccccc2Oc2ccccc2)c1=O)c1ccccc1F
InChIInChI=1S/C22H18FN5O3/c1-2-26(18-13-7-6-12-17(18)23)21(29)28-22(30)27(24-25-28)19-14-8-9-15-20(19)31-16-10-4-3-5-11-16/h3-15H,2H2,1H3
InChIKeyBQLAWOBOKXDDIO-UHFFFAOYSA-N
XLogP3.86
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(2-fluorophenyl)-5-oxo-4-(2-phenoxyphenyl)tetrazole-1-carboxamide?
The IUPAC name of N-ethyl-N-(2-fluorophenyl)-5-oxo-4-(2-phenoxyphenyl)tetrazole-1-carboxamide (CID 58502221) is N-ethyl-N-(2-fluorophenyl)-5-oxo-4-(2-phenoxyphenyl)tetrazole-1-carboxamide.
What is the SMILES notation for N-ethyl-N-(2-fluorophenyl)-5-oxo-4-(2-phenoxyphenyl)tetrazole-1-carboxamide?
The canonical SMILES for N-ethyl-N-(2-fluorophenyl)-5-oxo-4-(2-phenoxyphenyl)tetrazole-1-carboxamide is CCN(C(=O)n1nnn(-c2ccccc2Oc2ccccc2)c1=O)c1ccccc1F.
What is the InChIKey of N-ethyl-N-(2-fluorophenyl)-5-oxo-4-(2-phenoxyphenyl)tetrazole-1-carboxamide?
The InChIKey is BQLAWOBOKXDDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O3/c1-2-26(18-13-7-6-12-17(18)23)21(29)28-22(30)27(24-25-28)19-14-8-9-15-20(19)31-16-10-4-3-5-11-16/h3-15H,2H2,1H3.
What are the key properties of N-ethyl-N-(2-fluorophenyl)-5-oxo-4-(2-phenoxyphenyl)tetrazole-1-carboxamide?
N-ethyl-N-(2-fluorophenyl)-5-oxo-4-(2-phenoxyphenyl)tetrazole-1-carboxamide has a molecular weight of 419.42 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(2-fluorophenyl)-5-oxo-4-(2-phenoxyphenyl)tetrazole-1-carboxamide is sourced from PubChem (CID 58502221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).