(3-bromofuran-2-yl)-(1H-1,2,4-triazol-5-yl)methanone

C7H4BrN3O2 — CID 65362877

IUPAC(3-bromofuran-2-yl)-(1H-1,2,4-triazol-5-yl)methanone
SMILESO=C(c1ncn[nH]1)c1occc1Br
InChIInChI=1S/C7H4BrN3O2/c8-4-1-2-13-6(4)5(12)7-9-3-10-11-7/h1-3H,(H,9,10,11)
InChIKeyUJJVHGOHKJOIEI-UHFFFAOYSA-N
MW242.03 g/mol
LogP1.39
Rot. Bonds2

About (3-bromofuran-2-yl)-(1H-1,2,4-triazol-5-yl)methanone

(3-bromofuran-2-yl)-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 65362877) has the molecular formula C7H4BrN3O2 and a molecular weight of 242.03 g/mol. Its IUPAC name is (3-bromofuran-2-yl)-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name(3-bromofuran-2-yl)-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID65362877
Molecular FormulaC7H4BrN3O2
Molecular Weight242.03 g/mol
Exact Mass240.95
IUPAC Name(3-bromofuran-2-yl)-(1H-1,2,4-triazol-5-yl)methanone
SMILESO=C(c1ncn[nH]1)c1occc1Br
InChIInChI=1S/C7H4BrN3O2/c8-4-1-2-13-6(4)5(12)7-9-3-10-11-7/h1-3H,(H,9,10,11)
InChIKeyUJJVHGOHKJOIEI-UHFFFAOYSA-N
XLogP1.39
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.03
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-bromofuran-2-yl)-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of (3-bromofuran-2-yl)-(1H-1,2,4-triazol-5-yl)methanone (CID 65362877) is (3-bromofuran-2-yl)-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for (3-bromofuran-2-yl)-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for (3-bromofuran-2-yl)-(1H-1,2,4-triazol-5-yl)methanone is O=C(c1ncn[nH]1)c1occc1Br.
What is the InChIKey of (3-bromofuran-2-yl)-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is UJJVHGOHKJOIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrN3O2/c8-4-1-2-13-6(4)5(12)7-9-3-10-11-7/h1-3H,(H,9,10,11).
What are the key properties of (3-bromofuran-2-yl)-(1H-1,2,4-triazol-5-yl)methanone?
(3-bromofuran-2-yl)-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 242.03 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromofuran-2-yl)-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 65362877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).