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

C18H15N3O — CID 54039728

IUPAC1-[1-benzofuran-2-yl-(4-methylphenyl)methyl]-1,2,4-triazole
SMILESCc1ccc(C(c2cc3ccccc3o2)n2cncn2)cc1
InChIInChI=1S/C18H15N3O/c1-13-6-8-14(9-7-13)18(21-12-19-11-20-21)17-10-15-4-2-3-5-16(15)22-17/h2-12,18H,1H3
InChIKeyLLMIFUDNJXVBCE-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.97
Rot. Bonds3

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

1-[1-benzofuran-2-yl-(4-methylphenyl)methyl]-1,2,4-triazole (PubChem CID 54039728) has the molecular formula C18H15N3O and a molecular weight of 289.34 g/mol. Its IUPAC name is 1-[1-benzofuran-2-yl-(4-methylphenyl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[1-benzofuran-2-yl-(4-methylphenyl)methyl]-1,2,4-triazole
PubChem CID54039728
Molecular FormulaC18H15N3O
Molecular Weight289.34 g/mol
Exact Mass289.12
IUPAC Name1-[1-benzofuran-2-yl-(4-methylphenyl)methyl]-1,2,4-triazole
SMILESCc1ccc(C(c2cc3ccccc3o2)n2cncn2)cc1
InChIInChI=1S/C18H15N3O/c1-13-6-8-14(9-7-13)18(21-12-19-11-20-21)17-10-15-4-2-3-5-16(15)22-17/h2-12,18H,1H3
InChIKeyLLMIFUDNJXVBCE-UHFFFAOYSA-N
XLogP3.97
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-benzofuran-2-yl-(4-methylphenyl)methyl]-1,2,4-triazole?
The IUPAC name of 1-[1-benzofuran-2-yl-(4-methylphenyl)methyl]-1,2,4-triazole (CID 54039728) is 1-[1-benzofuran-2-yl-(4-methylphenyl)methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[1-benzofuran-2-yl-(4-methylphenyl)methyl]-1,2,4-triazole?
The canonical SMILES for 1-[1-benzofuran-2-yl-(4-methylphenyl)methyl]-1,2,4-triazole is Cc1ccc(C(c2cc3ccccc3o2)n2cncn2)cc1.
What is the InChIKey of 1-[1-benzofuran-2-yl-(4-methylphenyl)methyl]-1,2,4-triazole?
The InChIKey is LLMIFUDNJXVBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O/c1-13-6-8-14(9-7-13)18(21-12-19-11-20-21)17-10-15-4-2-3-5-16(15)22-17/h2-12,18H,1H3.
What are the key properties of 1-[1-benzofuran-2-yl-(4-methylphenyl)methyl]-1,2,4-triazole?
1-[1-benzofuran-2-yl-(4-methylphenyl)methyl]-1,2,4-triazole has a molecular weight of 289.34 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzofuran-2-yl-(4-methylphenyl)methyl]-1,2,4-triazole is sourced from PubChem (CID 54039728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).