(5-bromo-3-methyltriazol-4-yl)-(2-chlorofuran-3-yl)methanone

C8H5BrClN3O2 — CID 106691385

IUPAC(5-bromo-3-methyltriazol-4-yl)-(2-chlorofuran-3-yl)methanone
SMILESCn1nnc(Br)c1C(=O)c1ccoc1Cl
InChIInChI=1S/C8H5BrClN3O2/c1-13-5(7(9)11-12-13)6(14)4-2-3-15-8(4)10/h2-3H,1H3
InChIKeyPLLWUMGNXQZEBY-UHFFFAOYSA-N
MW290.50 g/mol
LogP2.06
Rot. Bonds2

About (5-bromo-3-methyltriazol-4-yl)-(2-chlorofuran-3-yl)methanone

(5-bromo-3-methyltriazol-4-yl)-(2-chlorofuran-3-yl)methanone (PubChem CID 106691385) has the molecular formula C8H5BrClN3O2 and a molecular weight of 290.50 g/mol. Its IUPAC name is (5-bromo-3-methyltriazol-4-yl)-(2-chlorofuran-3-yl)methanone.

Molecular Properties

Compound Name(5-bromo-3-methyltriazol-4-yl)-(2-chlorofuran-3-yl)methanone
PubChem CID106691385
Molecular FormulaC8H5BrClN3O2
Molecular Weight290.50 g/mol
Exact Mass288.93
IUPAC Name(5-bromo-3-methyltriazol-4-yl)-(2-chlorofuran-3-yl)methanone
SMILESCn1nnc(Br)c1C(=O)c1ccoc1Cl
InChIInChI=1S/C8H5BrClN3O2/c1-13-5(7(9)11-12-13)6(14)4-2-3-15-8(4)10/h2-3H,1H3
InChIKeyPLLWUMGNXQZEBY-UHFFFAOYSA-N
XLogP2.06
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.50
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-methyltriazol-4-yl)-(2-chlorofuran-3-yl)methanone?
The IUPAC name of (5-bromo-3-methyltriazol-4-yl)-(2-chlorofuran-3-yl)methanone (CID 106691385) is (5-bromo-3-methyltriazol-4-yl)-(2-chlorofuran-3-yl)methanone.
What is the SMILES notation for (5-bromo-3-methyltriazol-4-yl)-(2-chlorofuran-3-yl)methanone?
The canonical SMILES for (5-bromo-3-methyltriazol-4-yl)-(2-chlorofuran-3-yl)methanone is Cn1nnc(Br)c1C(=O)c1ccoc1Cl.
What is the InChIKey of (5-bromo-3-methyltriazol-4-yl)-(2-chlorofuran-3-yl)methanone?
The InChIKey is PLLWUMGNXQZEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClN3O2/c1-13-5(7(9)11-12-13)6(14)4-2-3-15-8(4)10/h2-3H,1H3.
What are the key properties of (5-bromo-3-methyltriazol-4-yl)-(2-chlorofuran-3-yl)methanone?
(5-bromo-3-methyltriazol-4-yl)-(2-chlorofuran-3-yl)methanone has a molecular weight of 290.50 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-methyltriazol-4-yl)-(2-chlorofuran-3-yl)methanone is sourced from PubChem (CID 106691385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).