3-(4-methoxyphenyl)-1-phenyl-3-(2H-tetrazol-5-ylmethylsulfanyl)propan-1-one

C18H18N4O2S — CID 54674583

IUPAC3-(4-methoxyphenyl)-1-phenyl-3-(2H-tetrazol-5-ylmethylsulfanyl)propan-1-one
SMILESCOc1ccc(C(CC(=O)c2ccccc2)SCc2nn[nH]n2)cc1
InChIInChI=1S/C18H18N4O2S/c1-24-15-9-7-14(8-10-15)17(25-12-18-19-21-22-20-18)11-16(23)13-5-3-2-4-6-13/h2-10,17H,11-12H2,1H3,(H,19,20,21,22)
InChIKeyPVNYIFBBCDBJQR-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.46
Rot. Bonds8

About 3-(4-methoxyphenyl)-1-phenyl-3-(2H-tetrazol-5-ylmethylsulfanyl)propan-1-one

3-(4-methoxyphenyl)-1-phenyl-3-(2H-tetrazol-5-ylmethylsulfanyl)propan-1-one (PubChem CID 54674583) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-phenyl-3-(2H-tetrazol-5-ylmethylsulfanyl)propan-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-phenyl-3-(2H-tetrazol-5-ylmethylsulfanyl)propan-1-one
PubChem CID54674583
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name3-(4-methoxyphenyl)-1-phenyl-3-(2H-tetrazol-5-ylmethylsulfanyl)propan-1-one
SMILESCOc1ccc(C(CC(=O)c2ccccc2)SCc2nn[nH]n2)cc1
InChIInChI=1S/C18H18N4O2S/c1-24-15-9-7-14(8-10-15)17(25-12-18-19-21-22-20-18)11-16(23)13-5-3-2-4-6-13/h2-10,17H,11-12H2,1H3,(H,19,20,21,22)
InChIKeyPVNYIFBBCDBJQR-UHFFFAOYSA-N
XLogP3.46
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzenecarbothioate
CID 23626761
6-butyl-3-[(E)-2-(2H-tetrazol-5-yl)ethenyl]chromen-4-one
CID 12330015
1-[4-[4-[8-(2H-tetrazol-5-yl)octoxy]phenyl]phenyl]ethanone
CID 53788231
3-hydroxy-1-[5-[(4-methoxyphenyl)methyl]thiophen-2-yl]-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139184
3-hydroxy-1-[4-[(4-methoxyphenyl)methyl]thiophen-2-yl]-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69140012
3-hydroxy-1-[3-[(4-methoxyphenyl)methyl]thiophen-2-yl]-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69140526
2-Phenoxy-1-phenyl-2-[(2H-tetrazol-5-yl)sulfanyl]ethan-1-one
CID 71393959
1-(4-chlorophenyl)-3-(2-hydroxyethylsulfanyl)-3-(4-methoxyphenyl)propan-1-one;3-(4-methoxyphenyl)-1-phenyl-3-(2H-tetrazol-5-ylmethylsulfanyl)propan-1-one
CID 144269385
tris(3-(2-hydroxyethylsulfanyl)-3-(4-methoxyphenyl)-1-(4-methylphenyl)propan-1-one);3-(4-methoxyphenyl)-1-phenyl-3-(2H-tetrazol-5-ylmethylsulfanyl)propan-1-one
CID 157590383
2-(4-methoxyphenyl)-1-phenyl-2-(2H-tetrazol-5-yl)ethanone
CID 10565713
6-Butyl-3-[2-(2H-tetrazol-5-yl)ethenyl]-4H-1-benzopyran-4-one
CID 71400352
2-(4-methoxyphenyl)-1-phenyl-2-((513C)2H-tetrazol-5-yl)ethanone
CID 101128981

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-phenyl-3-(2H-tetrazol-5-ylmethylsulfanyl)propan-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-1-phenyl-3-(2H-tetrazol-5-ylmethylsulfanyl)propan-1-one (CID 54674583) is 3-(4-methoxyphenyl)-1-phenyl-3-(2H-tetrazol-5-ylmethylsulfanyl)propan-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-phenyl-3-(2H-tetrazol-5-ylmethylsulfanyl)propan-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-1-phenyl-3-(2H-tetrazol-5-ylmethylsulfanyl)propan-1-one is COc1ccc(C(CC(=O)c2ccccc2)SCc2nn[nH]n2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-phenyl-3-(2H-tetrazol-5-ylmethylsulfanyl)propan-1-one?
The InChIKey is PVNYIFBBCDBJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-24-15-9-7-14(8-10-15)17(25-12-18-19-21-22-20-18)11-16(23)13-5-3-2-4-6-13/h2-10,17H,11-12H2,1H3,(H,19,20,21,22).
What are the key properties of 3-(4-methoxyphenyl)-1-phenyl-3-(2H-tetrazol-5-ylmethylsulfanyl)propan-1-one?
3-(4-methoxyphenyl)-1-phenyl-3-(2H-tetrazol-5-ylmethylsulfanyl)propan-1-one has a molecular weight of 354.44 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-phenyl-3-(2H-tetrazol-5-ylmethylsulfanyl)propan-1-one is sourced from PubChem (CID 54674583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).