(2-bromofuran-3-yl)-(3-methyltriazol-4-yl)methanone

C8H6BrN3O2 — CID 106856789

IUPAC(2-bromofuran-3-yl)-(3-methyltriazol-4-yl)methanone
SMILESCn1nncc1C(=O)c1ccoc1Br
InChIInChI=1S/C8H6BrN3O2/c1-12-6(4-10-11-12)7(13)5-2-3-14-8(5)9/h2-4H,1H3
InChIKeySKKHCNBAKYTZPF-UHFFFAOYSA-N
MW256.06 g/mol
LogP1.40
Rot. Bonds2

About (2-bromofuran-3-yl)-(3-methyltriazol-4-yl)methanone

(2-bromofuran-3-yl)-(3-methyltriazol-4-yl)methanone (PubChem CID 106856789) has the molecular formula C8H6BrN3O2 and a molecular weight of 256.06 g/mol. Its IUPAC name is (2-bromofuran-3-yl)-(3-methyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(2-bromofuran-3-yl)-(3-methyltriazol-4-yl)methanone
PubChem CID106856789
Molecular FormulaC8H6BrN3O2
Molecular Weight256.06 g/mol
Exact Mass254.96
IUPAC Name(2-bromofuran-3-yl)-(3-methyltriazol-4-yl)methanone
SMILESCn1nncc1C(=O)c1ccoc1Br
InChIInChI=1S/C8H6BrN3O2/c1-12-6(4-10-11-12)7(13)5-2-3-14-8(5)9/h2-4H,1H3
InChIKeySKKHCNBAKYTZPF-UHFFFAOYSA-N
XLogP1.40
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.06
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-bromofuran-3-yl)-(3-methyltriazol-4-yl)methanone?
The IUPAC name of (2-bromofuran-3-yl)-(3-methyltriazol-4-yl)methanone (CID 106856789) is (2-bromofuran-3-yl)-(3-methyltriazol-4-yl)methanone.
What is the SMILES notation for (2-bromofuran-3-yl)-(3-methyltriazol-4-yl)methanone?
The canonical SMILES for (2-bromofuran-3-yl)-(3-methyltriazol-4-yl)methanone is Cn1nncc1C(=O)c1ccoc1Br.
What is the InChIKey of (2-bromofuran-3-yl)-(3-methyltriazol-4-yl)methanone?
The InChIKey is SKKHCNBAKYTZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3O2/c1-12-6(4-10-11-12)7(13)5-2-3-14-8(5)9/h2-4H,1H3.
What are the key properties of (2-bromofuran-3-yl)-(3-methyltriazol-4-yl)methanone?
(2-bromofuran-3-yl)-(3-methyltriazol-4-yl)methanone has a molecular weight of 256.06 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromofuran-3-yl)-(3-methyltriazol-4-yl)methanone is sourced from PubChem (CID 106856789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).