1-[3-[[5-(2-bromophenyl)tetrazol-2-yl]methyl]-4-methoxyphenyl]ethanone

C17H15BrN4O2 — CID 2530719

IUPAC1-[3-[[5-(2-bromophenyl)tetrazol-2-yl]methyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1Cn1nnc(-c2ccccc2Br)n1
InChIInChI=1S/C17H15BrN4O2/c1-11(23)12-7-8-16(24-2)13(9-12)10-22-20-17(19-21-22)14-5-3-4-6-15(14)18/h3-9H,10H2,1-2H3
InChIKeyJYWPTMMZCIBGJR-UHFFFAOYSA-N
MW387.24 g/mol
LogP3.36
Rot. Bonds5

About 1-[3-[[5-(2-bromophenyl)tetrazol-2-yl]methyl]-4-methoxyphenyl]ethanone

1-[3-[[5-(2-bromophenyl)tetrazol-2-yl]methyl]-4-methoxyphenyl]ethanone (PubChem CID 2530719) has the molecular formula C17H15BrN4O2 and a molecular weight of 387.24 g/mol. Its IUPAC name is 1-[3-[[5-(2-bromophenyl)tetrazol-2-yl]methyl]-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[5-(2-bromophenyl)tetrazol-2-yl]methyl]-4-methoxyphenyl]ethanone
PubChem CID2530719
Molecular FormulaC17H15BrN4O2
Molecular Weight387.24 g/mol
Exact Mass386.04
IUPAC Name1-[3-[[5-(2-bromophenyl)tetrazol-2-yl]methyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1Cn1nnc(-c2ccccc2Br)n1
InChIInChI=1S/C17H15BrN4O2/c1-11(23)12-7-8-16(24-2)13(9-12)10-22-20-17(19-21-22)14-5-3-4-6-15(14)18/h3-9H,10H2,1-2H3
InChIKeyJYWPTMMZCIBGJR-UHFFFAOYSA-N
XLogP3.36
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.24
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-(2-bromophenyl)tetrazol-2-yl]methyl]-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-[[5-(2-bromophenyl)tetrazol-2-yl]methyl]-4-methoxyphenyl]ethanone (CID 2530719) is 1-[3-[[5-(2-bromophenyl)tetrazol-2-yl]methyl]-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[[5-(2-bromophenyl)tetrazol-2-yl]methyl]-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[[5-(2-bromophenyl)tetrazol-2-yl]methyl]-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1Cn1nnc(-c2ccccc2Br)n1.
What is the InChIKey of 1-[3-[[5-(2-bromophenyl)tetrazol-2-yl]methyl]-4-methoxyphenyl]ethanone?
The InChIKey is JYWPTMMZCIBGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O2/c1-11(23)12-7-8-16(24-2)13(9-12)10-22-20-17(19-21-22)14-5-3-4-6-15(14)18/h3-9H,10H2,1-2H3.
What are the key properties of 1-[3-[[5-(2-bromophenyl)tetrazol-2-yl]methyl]-4-methoxyphenyl]ethanone?
1-[3-[[5-(2-bromophenyl)tetrazol-2-yl]methyl]-4-methoxyphenyl]ethanone has a molecular weight of 387.24 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-(2-bromophenyl)tetrazol-2-yl]methyl]-4-methoxyphenyl]ethanone is sourced from PubChem (CID 2530719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).