(5,6-dimethyl-1-benzofuran-3-yl)-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone

C17H18N4O3 — CID 167793651

IUPAC(5,6-dimethyl-1-benzofuran-3-yl)-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCc1cc2occ(C(=O)N3CCC(O)(c4cn[nH]n4)C3)c2cc1C
InChIInChI=1S/C17H18N4O3/c1-10-5-12-13(8-24-14(12)6-11(10)2)16(22)21-4-3-17(23,9-21)15-7-18-20-19-15/h5-8,23H,3-4,9H2,1-2H3,(H,18,19,20)
InChIKeyCNAACJHIZHMMSO-UHFFFAOYSA-N
MW326.36 g/mol
LogP1.90
Rot. Bonds2

About (5,6-dimethyl-1-benzofuran-3-yl)-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone

(5,6-dimethyl-1-benzofuran-3-yl)-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 167793651) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is (5,6-dimethyl-1-benzofuran-3-yl)-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5,6-dimethyl-1-benzofuran-3-yl)-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
PubChem CID167793651
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name(5,6-dimethyl-1-benzofuran-3-yl)-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCc1cc2occ(C(=O)N3CCC(O)(c4cn[nH]n4)C3)c2cc1C
InChIInChI=1S/C17H18N4O3/c1-10-5-12-13(8-24-14(12)6-11(10)2)16(22)21-4-3-17(23,9-21)15-7-18-20-19-15/h5-8,23H,3-4,9H2,1-2H3,(H,18,19,20)
InChIKeyCNAACJHIZHMMSO-UHFFFAOYSA-N
XLogP1.90
TPSA95.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-1-benzofuran-3-yl)-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (5,6-dimethyl-1-benzofuran-3-yl)-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone (CID 167793651) is (5,6-dimethyl-1-benzofuran-3-yl)-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5,6-dimethyl-1-benzofuran-3-yl)-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5,6-dimethyl-1-benzofuran-3-yl)-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone is Cc1cc2occ(C(=O)N3CCC(O)(c4cn[nH]n4)C3)c2cc1C.
What is the InChIKey of (5,6-dimethyl-1-benzofuran-3-yl)-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is CNAACJHIZHMMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-10-5-12-13(8-24-14(12)6-11(10)2)16(22)21-4-3-17(23,9-21)15-7-18-20-19-15/h5-8,23H,3-4,9H2,1-2H3,(H,18,19,20).
What are the key properties of (5,6-dimethyl-1-benzofuran-3-yl)-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
(5,6-dimethyl-1-benzofuran-3-yl)-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 326.36 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-1-benzofuran-3-yl)-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 167793651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).