3-bromo-N-(2H-tetrazol-5-ylmethyl)aniline

C8H8BrN5 — CID 83729496

IUPAC3-bromo-N-(2H-tetrazol-5-ylmethyl)aniline
SMILESBrc1cccc(NCc2nn[nH]n2)c1
InChIInChI=1S/C8H8BrN5/c9-6-2-1-3-7(4-6)10-5-8-11-13-14-12-8/h1-4,10H,5H2,(H,11,12,13,14)
InChIKeyHXGBJTCTIAQLJM-UHFFFAOYSA-N
MW254.09 g/mol
LogP1.57
Rot. Bonds3

About 3-bromo-N-(2H-tetrazol-5-ylmethyl)aniline

3-bromo-N-(2H-tetrazol-5-ylmethyl)aniline (PubChem CID 83729496) has the molecular formula C8H8BrN5 and a molecular weight of 254.09 g/mol. Its IUPAC name is 3-bromo-N-(2H-tetrazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-(2H-tetrazol-5-ylmethyl)aniline
PubChem CID83729496
Molecular FormulaC8H8BrN5
Molecular Weight254.09 g/mol
Exact Mass253.00
IUPAC Name3-bromo-N-(2H-tetrazol-5-ylmethyl)aniline
SMILESBrc1cccc(NCc2nn[nH]n2)c1
InChIInChI=1S/C8H8BrN5/c9-6-2-1-3-7(4-6)10-5-8-11-13-14-12-8/h1-4,10H,5H2,(H,11,12,13,14)
InChIKeyHXGBJTCTIAQLJM-UHFFFAOYSA-N
XLogP1.57
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.09
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1H-Tetrazole-5-ethanamine, N-phenyl-
CID 3041345
1H-Tetrazole-5-ethanamine, N-(4-bromophenyl)-
CID 3069789
[1-(3-bromophenyl)-1H-1,2,3,4-tetrazol-5-yl]methanamine
CID 52373950
N-(3-bromophenyl)-2-(2H-tetrazol-5-yl)acetamide
CID 110499399
3-bromo-5-fluoro-N-[(1-propyltetrazol-5-yl)methyl]aniline
CID 71978004
4-fluoro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
CID 69214563
2-fluoro-N-(2H-tetrazol-5-ylmethyl)aniline
CID 69738800
3-fluoro-N-(2H-tetrazol-5-ylmethyl)aniline
CID 83698182
5-(3-bromo-4-fluorophenyl)-2-hydroxy-N-(2H-tetrazol-5-ylmethyl)-1,2,5-oxadiazol-3-amine
CID 142692538
N-[[1-(5-bromo-2-fluorophenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 55109006
4-fluoro-N-[2-(2H-tetrazol-5-yl)ethyl]aniline
CID 61367794
2-fluoro-N-[2-(2H-tetrazol-5-yl)ethyl]aniline
CID 61367795

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2H-tetrazol-5-ylmethyl)aniline?
The IUPAC name of 3-bromo-N-(2H-tetrazol-5-ylmethyl)aniline (CID 83729496) is 3-bromo-N-(2H-tetrazol-5-ylmethyl)aniline.
What is the SMILES notation for 3-bromo-N-(2H-tetrazol-5-ylmethyl)aniline?
The canonical SMILES for 3-bromo-N-(2H-tetrazol-5-ylmethyl)aniline is Brc1cccc(NCc2nn[nH]n2)c1.
What is the InChIKey of 3-bromo-N-(2H-tetrazol-5-ylmethyl)aniline?
The InChIKey is HXGBJTCTIAQLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN5/c9-6-2-1-3-7(4-6)10-5-8-11-13-14-12-8/h1-4,10H,5H2,(H,11,12,13,14).
What are the key properties of 3-bromo-N-(2H-tetrazol-5-ylmethyl)aniline?
3-bromo-N-(2H-tetrazol-5-ylmethyl)aniline has a molecular weight of 254.09 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2H-tetrazol-5-ylmethyl)aniline is sourced from PubChem (CID 83729496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).