[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methanamine

C9H9BrN4 — CID 47003290

IUPAC[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESNCc1nc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C9H9BrN4/c10-7-3-1-6(2-4-7)9-12-8(5-11)13-14-9/h1-4H,5,11H2,(H,12,13,14)
InChIKeyYCPMYQCFQXLMLH-UHFFFAOYSA-N
MW253.10 g/mol
LogP1.69
Rot. Bonds2

About [3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methanamine

[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methanamine (PubChem CID 47003290) has the molecular formula C9H9BrN4 and a molecular weight of 253.10 g/mol. Its IUPAC name is [3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methanamine
PubChem CID47003290
Molecular FormulaC9H9BrN4
Molecular Weight253.10 g/mol
Exact Mass252.00
IUPAC Name[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESNCc1nc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C9H9BrN4/c10-7-3-1-6(2-4-7)9-12-8(5-11)13-14-9/h1-4H,5,11H2,(H,12,13,14)
InChIKeyYCPMYQCFQXLMLH-UHFFFAOYSA-N
XLogP1.69
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.10
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The IUPAC name of [3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methanamine (CID 47003290) is [3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methanamine.
What is the SMILES notation for [3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The canonical SMILES for [3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methanamine is NCc1nc(-c2ccc(Br)cc2)n[nH]1.
What is the InChIKey of [3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The InChIKey is YCPMYQCFQXLMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4/c10-7-3-1-6(2-4-7)9-12-8(5-11)13-14-9/h1-4H,5,11H2,(H,12,13,14).
What are the key properties of [3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methanamine?
[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methanamine has a molecular weight of 253.10 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methanamine is sourced from PubChem (CID 47003290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).