3-bromo-5-[1-(2-ethylcyclopropyl)tetrazol-5-yl]aniline

C12H14BrN5 — CID 114109269

IUPAC3-bromo-5-[1-(2-ethylcyclopropyl)tetrazol-5-yl]aniline
SMILESCCC1CC1n1nnnc1-c1cc(N)cc(Br)c1
InChIInChI=1S/C12H14BrN5/c1-2-7-5-11(7)18-12(15-16-17-18)8-3-9(13)6-10(14)4-8/h3-4,6-7,11H,2,5,14H2,1H3
InChIKeyGUQVAZYSFYJOJQ-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.66
Rot. Bonds3

About 3-bromo-5-[1-(2-ethylcyclopropyl)tetrazol-5-yl]aniline

3-bromo-5-[1-(2-ethylcyclopropyl)tetrazol-5-yl]aniline (PubChem CID 114109269) has the molecular formula C12H14BrN5 and a molecular weight of 308.18 g/mol. Its IUPAC name is 3-bromo-5-[1-(2-ethylcyclopropyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-bromo-5-[1-(2-ethylcyclopropyl)tetrazol-5-yl]aniline
PubChem CID114109269
Molecular FormulaC12H14BrN5
Molecular Weight308.18 g/mol
Exact Mass307.04
IUPAC Name3-bromo-5-[1-(2-ethylcyclopropyl)tetrazol-5-yl]aniline
SMILESCCC1CC1n1nnnc1-c1cc(N)cc(Br)c1
InChIInChI=1S/C12H14BrN5/c1-2-7-5-11(7)18-12(15-16-17-18)8-3-9(13)6-10(14)4-8/h3-4,6-7,11H,2,5,14H2,1H3
InChIKeyGUQVAZYSFYJOJQ-UHFFFAOYSA-N
XLogP2.66
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[1-(2-ethylcyclopropyl)tetrazol-5-yl]aniline?
The IUPAC name of 3-bromo-5-[1-(2-ethylcyclopropyl)tetrazol-5-yl]aniline (CID 114109269) is 3-bromo-5-[1-(2-ethylcyclopropyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3-bromo-5-[1-(2-ethylcyclopropyl)tetrazol-5-yl]aniline?
The canonical SMILES for 3-bromo-5-[1-(2-ethylcyclopropyl)tetrazol-5-yl]aniline is CCC1CC1n1nnnc1-c1cc(N)cc(Br)c1.
What is the InChIKey of 3-bromo-5-[1-(2-ethylcyclopropyl)tetrazol-5-yl]aniline?
The InChIKey is GUQVAZYSFYJOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5/c1-2-7-5-11(7)18-12(15-16-17-18)8-3-9(13)6-10(14)4-8/h3-4,6-7,11H,2,5,14H2,1H3.
What are the key properties of 3-bromo-5-[1-(2-ethylcyclopropyl)tetrazol-5-yl]aniline?
3-bromo-5-[1-(2-ethylcyclopropyl)tetrazol-5-yl]aniline has a molecular weight of 308.18 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[1-(2-ethylcyclopropyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 114109269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).