3-(2,3-dihydro-1-benzofuran-7-yl)-5-(methoxymethyl)-1-methyl-1,2,4-triazole

C13H15N3O2 — CID 157016449

IUPAC3-(2,3-dihydro-1-benzofuran-7-yl)-5-(methoxymethyl)-1-methyl-1,2,4-triazole
SMILESCOCc1nc(-c2cccc3c2OCC3)nn1C
InChIInChI=1S/C13H15N3O2/c1-16-11(8-17-2)14-13(15-16)10-5-3-4-9-6-7-18-12(9)10/h3-5H,6-8H2,1-2H3
InChIKeyKRVNBVQTYLPTOQ-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.56
Rot. Bonds3

About 3-(2,3-dihydro-1-benzofuran-7-yl)-5-(methoxymethyl)-1-methyl-1,2,4-triazole

3-(2,3-dihydro-1-benzofuran-7-yl)-5-(methoxymethyl)-1-methyl-1,2,4-triazole (PubChem CID 157016449) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-7-yl)-5-(methoxymethyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-7-yl)-5-(methoxymethyl)-1-methyl-1,2,4-triazole
PubChem CID157016449
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name3-(2,3-dihydro-1-benzofuran-7-yl)-5-(methoxymethyl)-1-methyl-1,2,4-triazole
SMILESCOCc1nc(-c2cccc3c2OCC3)nn1C
InChIInChI=1S/C13H15N3O2/c1-16-11(8-17-2)14-13(15-16)10-5-3-4-9-6-7-18-12(9)10/h3-5H,6-8H2,1-2H3
InChIKeyKRVNBVQTYLPTOQ-UHFFFAOYSA-N
XLogP1.56
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-7-yl)-5-(methoxymethyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-7-yl)-5-(methoxymethyl)-1-methyl-1,2,4-triazole (CID 157016449) is 3-(2,3-dihydro-1-benzofuran-7-yl)-5-(methoxymethyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-7-yl)-5-(methoxymethyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-7-yl)-5-(methoxymethyl)-1-methyl-1,2,4-triazole is COCc1nc(-c2cccc3c2OCC3)nn1C.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-7-yl)-5-(methoxymethyl)-1-methyl-1,2,4-triazole?
The InChIKey is KRVNBVQTYLPTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-16-11(8-17-2)14-13(15-16)10-5-3-4-9-6-7-18-12(9)10/h3-5H,6-8H2,1-2H3.
What are the key properties of 3-(2,3-dihydro-1-benzofuran-7-yl)-5-(methoxymethyl)-1-methyl-1,2,4-triazole?
3-(2,3-dihydro-1-benzofuran-7-yl)-5-(methoxymethyl)-1-methyl-1,2,4-triazole has a molecular weight of 245.28 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-7-yl)-5-(methoxymethyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 157016449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).