5-[5-(5-bromofuran-2-yl)-1H-1,2,4-triazol-3-yl]benzene-1,3-diamine

C12H10BrN5O — CID 43826436

IUPAC5-[5-(5-bromofuran-2-yl)-1H-1,2,4-triazol-3-yl]benzene-1,3-diamine
SMILESNc1cc(N)cc(-c2n[nH]c(-c3ccc(Br)o3)n2)c1
InChIInChI=1S/C12H10BrN5O/c13-10-2-1-9(19-10)12-16-11(17-18-12)6-3-7(14)5-8(15)4-6/h1-5H,14-15H2,(H,16,17,18)
InChIKeyPTSVMHYTXIGTIU-UHFFFAOYSA-N
MW320.15 g/mol
LogP2.66
Rot. Bonds2

About 5-[5-(5-bromofuran-2-yl)-1H-1,2,4-triazol-3-yl]benzene-1,3-diamine

5-[5-(5-bromofuran-2-yl)-1H-1,2,4-triazol-3-yl]benzene-1,3-diamine (PubChem CID 43826436) has the molecular formula C12H10BrN5O and a molecular weight of 320.15 g/mol. Its IUPAC name is 5-[5-(5-bromofuran-2-yl)-1H-1,2,4-triazol-3-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name5-[5-(5-bromofuran-2-yl)-1H-1,2,4-triazol-3-yl]benzene-1,3-diamine
PubChem CID43826436
Molecular FormulaC12H10BrN5O
Molecular Weight320.15 g/mol
Exact Mass319.01
IUPAC Name5-[5-(5-bromofuran-2-yl)-1H-1,2,4-triazol-3-yl]benzene-1,3-diamine
SMILESNc1cc(N)cc(-c2n[nH]c(-c3ccc(Br)o3)n2)c1
InChIInChI=1S/C12H10BrN5O/c13-10-2-1-9(19-10)12-16-11(17-18-12)6-3-7(14)5-8(15)4-6/h1-5H,14-15H2,(H,16,17,18)
InChIKeyPTSVMHYTXIGTIU-UHFFFAOYSA-N
XLogP2.66
TPSA106.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.15
LogP ≤ 52.66
H-Bond Donors ≤ 53
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 5-[5-(5-bromofuran-2-yl)-1H-1,2,4-triazol-3-yl]benzene-1,3-diamine?
The IUPAC name of 5-[5-(5-bromofuran-2-yl)-1H-1,2,4-triazol-3-yl]benzene-1,3-diamine (CID 43826436) is 5-[5-(5-bromofuran-2-yl)-1H-1,2,4-triazol-3-yl]benzene-1,3-diamine.
What is the SMILES notation for 5-[5-(5-bromofuran-2-yl)-1H-1,2,4-triazol-3-yl]benzene-1,3-diamine?
The canonical SMILES for 5-[5-(5-bromofuran-2-yl)-1H-1,2,4-triazol-3-yl]benzene-1,3-diamine is Nc1cc(N)cc(-c2n[nH]c(-c3ccc(Br)o3)n2)c1.
What is the InChIKey of 5-[5-(5-bromofuran-2-yl)-1H-1,2,4-triazol-3-yl]benzene-1,3-diamine?
The InChIKey is PTSVMHYTXIGTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN5O/c13-10-2-1-9(19-10)12-16-11(17-18-12)6-3-7(14)5-8(15)4-6/h1-5H,14-15H2,(H,16,17,18).
What are the key properties of 5-[5-(5-bromofuran-2-yl)-1H-1,2,4-triazol-3-yl]benzene-1,3-diamine?
5-[5-(5-bromofuran-2-yl)-1H-1,2,4-triazol-3-yl]benzene-1,3-diamine has a molecular weight of 320.15 g/mol, XLogP of 2.66, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(5-bromofuran-2-yl)-1H-1,2,4-triazol-3-yl]benzene-1,3-diamine is sourced from PubChem (CID 43826436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).