1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazole

C17H13N3O — CID 71726806

IUPAC1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazole
SMILESc1ccc(-c2oc3ccccc3c2Cn2cncn2)cc1
InChIInChI=1S/C17H13N3O/c1-2-6-13(7-3-1)17-15(10-20-12-18-11-19-20)14-8-4-5-9-16(14)21-17/h1-9,11-12H,10H2
InChIKeyQHCMTAOCIFDLQR-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.74
Rot. Bonds3

About 1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazole

1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazole (PubChem CID 71726806) has the molecular formula C17H13N3O and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazole
PubChem CID71726806
Molecular FormulaC17H13N3O
Molecular Weight275.31 g/mol
Exact Mass275.11
IUPAC Name1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazole
SMILESc1ccc(-c2oc3ccccc3c2Cn2cncn2)cc1
InChIInChI=1S/C17H13N3O/c1-2-6-13(7-3-1)17-15(10-20-12-18-11-19-20)14-8-4-5-9-16(14)21-17/h1-9,11-12H,10H2
InChIKeyQHCMTAOCIFDLQR-UHFFFAOYSA-N
XLogP3.74
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazole?
The IUPAC name of 1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazole (CID 71726806) is 1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazole?
The canonical SMILES for 1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazole is c1ccc(-c2oc3ccccc3c2Cn2cncn2)cc1.
What is the InChIKey of 1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazole?
The InChIKey is QHCMTAOCIFDLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O/c1-2-6-13(7-3-1)17-15(10-20-12-18-11-19-20)14-8-4-5-9-16(14)21-17/h1-9,11-12H,10H2.
What are the key properties of 1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazole?
1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazole has a molecular weight of 275.31 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazole is sourced from PubChem (CID 71726806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).