3-bromo-4-ethoxy-N-(2-propyltetrazol-5-yl)benzamide

C13H16BrN5O2 — CID 1314423

IUPAC3-bromo-4-ethoxy-N-(2-propyltetrazol-5-yl)benzamide
SMILESCCCn1nnc(NC(=O)c2ccc(OCC)c(Br)c2)n1
InChIInChI=1S/C13H16BrN5O2/c1-3-7-19-17-13(16-18-19)15-12(20)9-5-6-11(21-4-2)10(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17,20)
InChIKeyULYQZVFJAMUHBS-UHFFFAOYSA-N
MW354.21 g/mol
LogP2.50
Rot. Bonds6

About 3-bromo-4-ethoxy-N-(2-propyltetrazol-5-yl)benzamide

3-bromo-4-ethoxy-N-(2-propyltetrazol-5-yl)benzamide (PubChem CID 1314423) has the molecular formula C13H16BrN5O2 and a molecular weight of 354.21 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-N-(2-propyltetrazol-5-yl)benzamide.

Molecular Properties

Compound Name3-bromo-4-ethoxy-N-(2-propyltetrazol-5-yl)benzamide
PubChem CID1314423
Molecular FormulaC13H16BrN5O2
Molecular Weight354.21 g/mol
Exact Mass353.05
IUPAC Name3-bromo-4-ethoxy-N-(2-propyltetrazol-5-yl)benzamide
SMILESCCCn1nnc(NC(=O)c2ccc(OCC)c(Br)c2)n1
InChIInChI=1S/C13H16BrN5O2/c1-3-7-19-17-13(16-18-19)15-12(20)9-5-6-11(21-4-2)10(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17,20)
InChIKeyULYQZVFJAMUHBS-UHFFFAOYSA-N
XLogP2.50
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-N-(2-propyltetrazol-5-yl)benzamide?
The IUPAC name of 3-bromo-4-ethoxy-N-(2-propyltetrazol-5-yl)benzamide (CID 1314423) is 3-bromo-4-ethoxy-N-(2-propyltetrazol-5-yl)benzamide.
What is the SMILES notation for 3-bromo-4-ethoxy-N-(2-propyltetrazol-5-yl)benzamide?
The canonical SMILES for 3-bromo-4-ethoxy-N-(2-propyltetrazol-5-yl)benzamide is CCCn1nnc(NC(=O)c2ccc(OCC)c(Br)c2)n1.
What is the InChIKey of 3-bromo-4-ethoxy-N-(2-propyltetrazol-5-yl)benzamide?
The InChIKey is ULYQZVFJAMUHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5O2/c1-3-7-19-17-13(16-18-19)15-12(20)9-5-6-11(21-4-2)10(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17,20).
What are the key properties of 3-bromo-4-ethoxy-N-(2-propyltetrazol-5-yl)benzamide?
3-bromo-4-ethoxy-N-(2-propyltetrazol-5-yl)benzamide has a molecular weight of 354.21 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethoxy-N-(2-propyltetrazol-5-yl)benzamide is sourced from PubChem (CID 1314423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).