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

C17H13N3O — CID 57079600

IUPAC4-[1-benzofuran-2-yl(phenyl)methyl]-1,2,4-triazole
SMILESc1ccc(C(c2cc3ccccc3o2)n2cnnc2)cc1
InChIInChI=1S/C17H13N3O/c1-2-6-13(7-3-1)17(20-11-18-19-12-20)16-10-14-8-4-5-9-15(14)21-16/h1-12,17H
InChIKeyPIRSIGSFMBQAJX-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.66
Rot. Bonds3

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

4-[1-benzofuran-2-yl(phenyl)methyl]-1,2,4-triazole (PubChem CID 57079600) has the molecular formula C17H13N3O and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-[1-benzofuran-2-yl(phenyl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[1-benzofuran-2-yl(phenyl)methyl]-1,2,4-triazole
PubChem CID57079600
Molecular FormulaC17H13N3O
Molecular Weight275.31 g/mol
Exact Mass275.11
IUPAC Name4-[1-benzofuran-2-yl(phenyl)methyl]-1,2,4-triazole
SMILESc1ccc(C(c2cc3ccccc3o2)n2cnnc2)cc1
InChIInChI=1S/C17H13N3O/c1-2-6-13(7-3-1)17(20-11-18-19-12-20)16-10-14-8-4-5-9-15(14)21-16/h1-12,17H
InChIKeyPIRSIGSFMBQAJX-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-benzofuran-2-yl(phenyl)methyl]pyrrolidine
CID 71560868
1-[1-benzofuran-2-yl(phenyl)methyl]-3-benzylimidazol-3-ium
CID 71509307
1-[(5-chloro-1-benzofuran-2-yl)-phenylmethyl]imidazole
CID 21277774
1-[1-benzofuran-2-yl(phenyl)methyl]-3-butylimidazol-3-ium
CID 71509450
5-[1-[(R)-1-benzofuran-2-yl(phenyl)methyl]triazol-4-yl]-5H-tetrazole
CID 174625245
2-[(1R)-3-methyl-1-phenylbutyl]-1-benzofuran
CID 134949472
4-[1-benzofuran-2-yl-(4-methylphenyl)methyl]morpholine
CID 13048630
1-benzhydryl-3-(1-benzofuran-2-yl)azetidine
CID 67154723
2-[(1R,2R)-2,3,3-trimethyl-1-phenylbutyl]-1-benzofuran
CID 101400046
1-[1-benzofuran-2-yl-(4-chlorophenyl)methyl]-4-methylpiperazine
CID 13048632
1-[1-benzofuran-2-yl(phenyl)methyl]-3-butyl-2-ethylimidazol-3-ium
CID 71509889
1-(1-benzofuran-2-yl)-3-phenylbutan-1-ol
CID 114723712

Frequently Asked Questions

What is the IUPAC name of 4-[1-benzofuran-2-yl(phenyl)methyl]-1,2,4-triazole?
The IUPAC name of 4-[1-benzofuran-2-yl(phenyl)methyl]-1,2,4-triazole (CID 57079600) is 4-[1-benzofuran-2-yl(phenyl)methyl]-1,2,4-triazole.
What is the SMILES notation for 4-[1-benzofuran-2-yl(phenyl)methyl]-1,2,4-triazole?
The canonical SMILES for 4-[1-benzofuran-2-yl(phenyl)methyl]-1,2,4-triazole is c1ccc(C(c2cc3ccccc3o2)n2cnnc2)cc1.
What is the InChIKey of 4-[1-benzofuran-2-yl(phenyl)methyl]-1,2,4-triazole?
The InChIKey is PIRSIGSFMBQAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O/c1-2-6-13(7-3-1)17(20-11-18-19-12-20)16-10-14-8-4-5-9-15(14)21-16/h1-12,17H.
What are the key properties of 4-[1-benzofuran-2-yl(phenyl)methyl]-1,2,4-triazole?
4-[1-benzofuran-2-yl(phenyl)methyl]-1,2,4-triazole has a molecular weight of 275.31 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzofuran-2-yl(phenyl)methyl]-1,2,4-triazole is sourced from PubChem (CID 57079600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).