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

C13H14BrN5O2 — CID 17177279

IUPAC3-bromo-4-ethoxy-N-(2-prop-2-enyltetrazol-5-yl)benzamide
SMILESC=CCn1nnc(NC(=O)c2ccc(OCC)c(Br)c2)n1
InChIInChI=1S/C13H14BrN5O2/c1-3-7-19-17-13(16-18-19)15-12(20)9-5-6-11(21-4-2)10(14)8-9/h3,5-6,8H,1,4,7H2,2H3,(H,15,17,20)
InChIKeyKQXPSDVWZTULOL-UHFFFAOYSA-N
MW352.19 g/mol
LogP2.27
Rot. Bonds6

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

3-bromo-4-ethoxy-N-(2-prop-2-enyltetrazol-5-yl)benzamide (PubChem CID 17177279) has the molecular formula C13H14BrN5O2 and a molecular weight of 352.19 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-N-(2-prop-2-enyltetrazol-5-yl)benzamide.

Molecular Properties

Compound Name3-bromo-4-ethoxy-N-(2-prop-2-enyltetrazol-5-yl)benzamide
PubChem CID17177279
Molecular FormulaC13H14BrN5O2
Molecular Weight352.19 g/mol
Exact Mass351.03
IUPAC Name3-bromo-4-ethoxy-N-(2-prop-2-enyltetrazol-5-yl)benzamide
SMILESC=CCn1nnc(NC(=O)c2ccc(OCC)c(Br)c2)n1
InChIInChI=1S/C13H14BrN5O2/c1-3-7-19-17-13(16-18-19)15-12(20)9-5-6-11(21-4-2)10(14)8-9/h3,5-6,8H,1,4,7H2,2H3,(H,15,17,20)
InChIKeyKQXPSDVWZTULOL-UHFFFAOYSA-N
XLogP2.27
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-(2-prop-2-enyltetrazol-5-yl)benzamide
CID 17177274
3-methoxy-N-(2-prop-2-enyltetrazol-5-yl)benzamide
CID 17177264
3,5-dimethyl-N-(2-prop-2-enyltetrazol-5-yl)benzamide
CID 17177253
4-propan-2-yloxy-N-(2-prop-2-enyltetrazol-5-yl)benzamide
CID 17177283
3,5-dibromo-2-methoxy-N-(2-prop-2-enyltetrazol-5-yl)benzamide
CID 17177288
3-bromo-4-ethoxy-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide
CID 17073804
prop-2-enyl 3-bromo-4-ethoxybenzoate
CID 54793268
3-bromo-N-[8-[(3-bromo-4-ethoxybenzoyl)amino]octyl]-4-ethoxybenzamide
CID 17233431
N-(4-benzamidophenyl)-3-bromo-4-ethoxybenzamide
CID 1095399
3-bromo-4-ethoxy-N-(4-propoxyphenyl)benzamide
CID 17073835
3-bromo-N-butyl-4-ethoxybenzamide
CID 17142993
3-bromo-N-[2-(diethylamino)ethyl]-4-prop-2-enoxybenzamide
CID 17218396

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-N-(2-prop-2-enyltetrazol-5-yl)benzamide?
The IUPAC name of 3-bromo-4-ethoxy-N-(2-prop-2-enyltetrazol-5-yl)benzamide (CID 17177279) is 3-bromo-4-ethoxy-N-(2-prop-2-enyltetrazol-5-yl)benzamide.
What is the SMILES notation for 3-bromo-4-ethoxy-N-(2-prop-2-enyltetrazol-5-yl)benzamide?
The canonical SMILES for 3-bromo-4-ethoxy-N-(2-prop-2-enyltetrazol-5-yl)benzamide is C=CCn1nnc(NC(=O)c2ccc(OCC)c(Br)c2)n1.
What is the InChIKey of 3-bromo-4-ethoxy-N-(2-prop-2-enyltetrazol-5-yl)benzamide?
The InChIKey is KQXPSDVWZTULOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN5O2/c1-3-7-19-17-13(16-18-19)15-12(20)9-5-6-11(21-4-2)10(14)8-9/h3,5-6,8H,1,4,7H2,2H3,(H,15,17,20).
What are the key properties of 3-bromo-4-ethoxy-N-(2-prop-2-enyltetrazol-5-yl)benzamide?
3-bromo-4-ethoxy-N-(2-prop-2-enyltetrazol-5-yl)benzamide has a molecular weight of 352.19 g/mol, XLogP of 2.27, 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-prop-2-enyltetrazol-5-yl)benzamide is sourced from PubChem (CID 17177279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).