1-(3-chloro-4-methoxyphenyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone

C16H12ClFN4O2 — CID 7489523

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone
SMILESCOc1ccc(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1Cl
InChIInChI=1S/C16H12ClFN4O2/c1-24-15-7-4-11(8-13(15)17)14(23)9-22-20-16(19-21-22)10-2-5-12(18)6-3-10/h2-8H,9H2,1H3
InChIKeyIPMBQXVXFGMBOA-UHFFFAOYSA-N
MW346.75 g/mol
LogP3.02
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone

1-(3-chloro-4-methoxyphenyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone (PubChem CID 7489523) has the molecular formula C16H12ClFN4O2 and a molecular weight of 346.75 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone
PubChem CID7489523
Molecular FormulaC16H12ClFN4O2
Molecular Weight346.75 g/mol
Exact Mass346.06
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone
SMILESCOc1ccc(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1Cl
InChIInChI=1S/C16H12ClFN4O2/c1-24-15-7-4-11(8-13(15)17)14(23)9-22-20-16(19-21-22)10-2-5-12(18)6-3-10/h2-8H,9H2,1H3
InChIKeyIPMBQXVXFGMBOA-UHFFFAOYSA-N
XLogP3.02
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.75
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
CID 7995467
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-ethyl-N-(4-fluorophenyl)acetamide
CID 7887102
N-(2,4-difluorophenyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide
CID 1080294
2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7713256
1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone
CID 7561237
2-[5-(4-fluoro-3-methoxyphenyl)tetrazol-2-yl]-N-(4-fluorophenyl)-N-methylacetamide
CID 177372549
2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]ethanone
CID 8588134
2-[5-(3-amino-4-methoxyphenyl)tetrazol-2-yl]acetamide
CID 43831132
N-[4-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide
CID 1440057
1-(3,4-dimethoxyphenyl)-N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methylmethanamine
CID 17394198
dimethyl 5-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 7713251
N-[4-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]phenyl]benzamide
CID 7489526

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone (CID 7489523) is 1-(3-chloro-4-methoxyphenyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone is COc1ccc(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone?
The InChIKey is IPMBQXVXFGMBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O2/c1-24-15-7-4-11(8-13(15)17)14(23)9-22-20-16(19-21-22)10-2-5-12(18)6-3-10/h2-8H,9H2,1H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone?
1-(3-chloro-4-methoxyphenyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone has a molecular weight of 346.75 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone is sourced from PubChem (CID 7489523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).