1-[(3-phenyl-1-benzofuran-5-yl)methyl]tetrazole

C16H12N4O — CID 54290466

IUPAC1-[(3-phenyl-1-benzofuran-5-yl)methyl]tetrazole
SMILESc1ccc(-c2coc3ccc(Cn4cnnn4)cc23)cc1
InChIInChI=1S/C16H12N4O/c1-2-4-13(5-3-1)15-10-21-16-7-6-12(8-14(15)16)9-20-11-17-18-19-20/h1-8,10-11H,9H2
InChIKeyRXDJQGWLKKTYLD-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.13
Rot. Bonds3

About 1-[(3-phenyl-1-benzofuran-5-yl)methyl]tetrazole

1-[(3-phenyl-1-benzofuran-5-yl)methyl]tetrazole (PubChem CID 54290466) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is 1-[(3-phenyl-1-benzofuran-5-yl)methyl]tetrazole.

Molecular Properties

Compound Name1-[(3-phenyl-1-benzofuran-5-yl)methyl]tetrazole
PubChem CID54290466
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC Name1-[(3-phenyl-1-benzofuran-5-yl)methyl]tetrazole
SMILESc1ccc(-c2coc3ccc(Cn4cnnn4)cc23)cc1
InChIInChI=1S/C16H12N4O/c1-2-4-13(5-3-1)15-10-21-16-7-6-12(8-14(15)16)9-20-11-17-18-19-20/h1-8,10-11H,9H2
InChIKeyRXDJQGWLKKTYLD-UHFFFAOYSA-N
XLogP3.13
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-Benzofuran-2-yl-(4-fluorophenyl)methyl]-1,2,4-triazole
CID 10379617
1-(benzofuran-5-yl(1-benzyl-1H-tetrazol-5-yl)methyl)-4-cyclobutyl-1,4-diazepane
CID 44159044
1-[1-Benzofuran-2-yl-(4-methylphenyl)methyl]-1,2,4-triazole
CID 54039728
1-[(2-Phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazole
CID 71726806
4-Benzyl-1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium bromide
CID 71727047
4-Butyl-1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium bromide
CID 71727051
1-[1-Benzofuran-2-yl-(4-fluorophenyl)methyl]tetrazole
CID 100984767
(1R)-N-(1-benzofuran-5-ylmethyl)-1-phenyl-1-(1H-1,2,4-triazol-5-yl)methanamine
CID 164638059
1-[[3-(1-Benzofuran-2-yl)-2,4-difluorophenyl]methyl]-1,2,4-triazole
CID 54561246
4-[[2,4-Difluoro-3-(furan-2-yl)phenyl]methyl]-1,2,4-triazole
CID 141903892
4-[[2-(1-Benzofuran-2-yl)-4-fluorophenyl]methyl]-1,2,4-triazole
CID 141903906
4-[[2,4-Difluoro-3-(5-phenylfuran-2-yl)phenyl]methyl]-1,2,4-triazole
CID 141903911

Frequently Asked Questions

What is the IUPAC name of 1-[(3-phenyl-1-benzofuran-5-yl)methyl]tetrazole?
The IUPAC name of 1-[(3-phenyl-1-benzofuran-5-yl)methyl]tetrazole (CID 54290466) is 1-[(3-phenyl-1-benzofuran-5-yl)methyl]tetrazole.
What is the SMILES notation for 1-[(3-phenyl-1-benzofuran-5-yl)methyl]tetrazole?
The canonical SMILES for 1-[(3-phenyl-1-benzofuran-5-yl)methyl]tetrazole is c1ccc(-c2coc3ccc(Cn4cnnn4)cc23)cc1.
What is the InChIKey of 1-[(3-phenyl-1-benzofuran-5-yl)methyl]tetrazole?
The InChIKey is RXDJQGWLKKTYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O/c1-2-4-13(5-3-1)15-10-21-16-7-6-12(8-14(15)16)9-20-11-17-18-19-20/h1-8,10-11H,9H2.
What are the key properties of 1-[(3-phenyl-1-benzofuran-5-yl)methyl]tetrazole?
1-[(3-phenyl-1-benzofuran-5-yl)methyl]tetrazole has a molecular weight of 276.30 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-phenyl-1-benzofuran-5-yl)methyl]tetrazole is sourced from PubChem (CID 54290466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).