3-bromo-5-[(5-phenyltetrazol-2-yl)methyl]aniline

C14H12BrN5 — CID 103350064

IUPAC3-bromo-5-[(5-phenyltetrazol-2-yl)methyl]aniline
SMILESNc1cc(Br)cc(Cn2nnc(-c3ccccc3)n2)c1
InChIInChI=1S/C14H12BrN5/c15-12-6-10(7-13(16)8-12)9-20-18-14(17-19-20)11-4-2-1-3-5-11/h1-8H,9,16H2
InChIKeyXMGCIYYLAFAOMR-UHFFFAOYSA-N
MW330.19 g/mol
LogP2.73
Rot. Bonds3

About 3-bromo-5-[(5-phenyltetrazol-2-yl)methyl]aniline

3-bromo-5-[(5-phenyltetrazol-2-yl)methyl]aniline (PubChem CID 103350064) has the molecular formula C14H12BrN5 and a molecular weight of 330.19 g/mol. Its IUPAC name is 3-bromo-5-[(5-phenyltetrazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-5-[(5-phenyltetrazol-2-yl)methyl]aniline
PubChem CID103350064
Molecular FormulaC14H12BrN5
Molecular Weight330.19 g/mol
Exact Mass329.03
IUPAC Name3-bromo-5-[(5-phenyltetrazol-2-yl)methyl]aniline
SMILESNc1cc(Br)cc(Cn2nnc(-c3ccccc3)n2)c1
InChIInChI=1S/C14H12BrN5/c15-12-6-10(7-13(16)8-12)9-20-18-14(17-19-20)11-4-2-1-3-5-11/h1-8H,9,16H2
InChIKeyXMGCIYYLAFAOMR-UHFFFAOYSA-N
XLogP2.73
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]aniline
CID 119053622
[4-[(5-phenyltetrazol-2-yl)methyl]-2-pyridinyl]hydrazine
CID 62471223
5-[(5-phenyltetrazol-2-yl)methyl]thiophen-2-amine
CID 124530595
2-[(3-chlorophenyl)methyl]-5-phenyltetrazole
CID 7278082
3-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]aniline
CID 119053620
2-[(5-phenyltetrazol-2-yl)methyl]pyridine
CID 134010962
3-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-5-phenyl-1,2-oxazole
CID 8598063
5-bromo-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]pyridine-3-carbohydrazide
CID 27709879
4-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]aniline
CID 1463675
4-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]pyridine
CID 47037035
3-(2-benzyltetrazol-5-yl)pyridin-2-amine
CID 58399285
3-chloro-2-[(5-phenyltetrazol-2-yl)methyl]aniline
CID 63747473

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(5-phenyltetrazol-2-yl)methyl]aniline?
The IUPAC name of 3-bromo-5-[(5-phenyltetrazol-2-yl)methyl]aniline (CID 103350064) is 3-bromo-5-[(5-phenyltetrazol-2-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-5-[(5-phenyltetrazol-2-yl)methyl]aniline?
The canonical SMILES for 3-bromo-5-[(5-phenyltetrazol-2-yl)methyl]aniline is Nc1cc(Br)cc(Cn2nnc(-c3ccccc3)n2)c1.
What is the InChIKey of 3-bromo-5-[(5-phenyltetrazol-2-yl)methyl]aniline?
The InChIKey is XMGCIYYLAFAOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN5/c15-12-6-10(7-13(16)8-12)9-20-18-14(17-19-20)11-4-2-1-3-5-11/h1-8H,9,16H2.
What are the key properties of 3-bromo-5-[(5-phenyltetrazol-2-yl)methyl]aniline?
3-bromo-5-[(5-phenyltetrazol-2-yl)methyl]aniline has a molecular weight of 330.19 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(5-phenyltetrazol-2-yl)methyl]aniline is sourced from PubChem (CID 103350064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).