(5-chloro-1-benzofuran-2-yl)-(2H-triazol-4-yl)methanone

C11H6ClN3O2 — CID 114725842

IUPAC(5-chloro-1-benzofuran-2-yl)-(2H-triazol-4-yl)methanone
SMILESO=C(c1cn[nH]n1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C11H6ClN3O2/c12-7-1-2-9-6(3-7)4-10(17-9)11(16)8-5-13-15-14-8/h1-5H,(H,13,14,15)
InChIKeyNCKWAHIRRYLCTI-UHFFFAOYSA-N
MW247.64 g/mol
LogP2.44
Rot. Bonds2

About (5-chloro-1-benzofuran-2-yl)-(2H-triazol-4-yl)methanone

(5-chloro-1-benzofuran-2-yl)-(2H-triazol-4-yl)methanone (PubChem CID 114725842) has the molecular formula C11H6ClN3O2 and a molecular weight of 247.64 g/mol. Its IUPAC name is (5-chloro-1-benzofuran-2-yl)-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name(5-chloro-1-benzofuran-2-yl)-(2H-triazol-4-yl)methanone
PubChem CID114725842
Molecular FormulaC11H6ClN3O2
Molecular Weight247.64 g/mol
Exact Mass247.01
IUPAC Name(5-chloro-1-benzofuran-2-yl)-(2H-triazol-4-yl)methanone
SMILESO=C(c1cn[nH]n1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C11H6ClN3O2/c12-7-1-2-9-6(3-7)4-10(17-9)11(16)8-5-13-15-14-8/h1-5H,(H,13,14,15)
InChIKeyNCKWAHIRRYLCTI-UHFFFAOYSA-N
XLogP2.44
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.64
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-chloro-1-benzofuran-2-yl)-(5-chloro-2-fluorophenyl)methanone
CID 114885265
1-(5-chloro-1-benzofuran-2-yl)propan-1-one
CID 65425941
5-chloro-1-benzofuran-2-carboxylate
CID 6956015
(5-chloro-1-benzofuran-2-yl)-(5-methylfuran-2-yl)methanone
CID 29076016
4-amino-1-(5-chloro-1-benzofuran-2-yl)butan-1-one
CID 114736251
(5-chloro-1-benzofuran-2-yl)-(4-chloro-3-fluorophenyl)methanone
CID 107996739
1-(5-chloro-1-benzofuran-2-yl)-2-(4-chlorophenoxy)ethanone
CID 115573243
(5-chloro-1-benzofuran-2-yl)-(2-methyl-4-pyridinyl)methanone
CID 106754789
(5-chloro-1-benzofuran-2-yl)-(2,3-dihydro-1H-isoindol-5-yl)methanone
CID 114737396
5-amino-1-(5-chloro-1-benzofuran-2-yl)-2-methylpentan-1-one
CID 114737402
(5-chloro-1-benzofuran-2-yl)-(2-methylfuran-3-yl)methanone
CID 114726089
(5-chloro-1-benzofuran-2-yl)-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 103125429

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1-benzofuran-2-yl)-(2H-triazol-4-yl)methanone?
The IUPAC name of (5-chloro-1-benzofuran-2-yl)-(2H-triazol-4-yl)methanone (CID 114725842) is (5-chloro-1-benzofuran-2-yl)-(2H-triazol-4-yl)methanone.
What is the SMILES notation for (5-chloro-1-benzofuran-2-yl)-(2H-triazol-4-yl)methanone?
The canonical SMILES for (5-chloro-1-benzofuran-2-yl)-(2H-triazol-4-yl)methanone is O=C(c1cn[nH]n1)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of (5-chloro-1-benzofuran-2-yl)-(2H-triazol-4-yl)methanone?
The InChIKey is NCKWAHIRRYLCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClN3O2/c12-7-1-2-9-6(3-7)4-10(17-9)11(16)8-5-13-15-14-8/h1-5H,(H,13,14,15).
What are the key properties of (5-chloro-1-benzofuran-2-yl)-(2H-triazol-4-yl)methanone?
(5-chloro-1-benzofuran-2-yl)-(2H-triazol-4-yl)methanone has a molecular weight of 247.64 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1-benzofuran-2-yl)-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 114725842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).