1-[(4-methoxyphenyl)methyl]-5-(3-phenylpropylsulfonyl)tetrazole

C18H20N4O3S — CID 176890412

IUPAC1-[(4-methoxyphenyl)methyl]-5-(3-phenylpropylsulfonyl)tetrazole
SMILESCOc1ccc(Cn2nnnc2S(=O)(=O)CCCc2ccccc2)cc1
InChIInChI=1S/C18H20N4O3S/c1-25-17-11-9-16(10-12-17)14-22-18(19-20-21-22)26(23,24)13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12H,5,8,13-14H2,1H3
InChIKeyWWNHLZWAAUGBRX-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.14
Rot. Bonds8

About 1-[(4-methoxyphenyl)methyl]-5-(3-phenylpropylsulfonyl)tetrazole

1-[(4-methoxyphenyl)methyl]-5-(3-phenylpropylsulfonyl)tetrazole (PubChem CID 176890412) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-5-(3-phenylpropylsulfonyl)tetrazole.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-5-(3-phenylpropylsulfonyl)tetrazole
PubChem CID176890412
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name1-[(4-methoxyphenyl)methyl]-5-(3-phenylpropylsulfonyl)tetrazole
SMILESCOc1ccc(Cn2nnnc2S(=O)(=O)CCCc2ccccc2)cc1
InChIInChI=1S/C18H20N4O3S/c1-25-17-11-9-16(10-12-17)14-22-18(19-20-21-22)26(23,24)13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12H,5,8,13-14H2,1H3
InChIKeyWWNHLZWAAUGBRX-UHFFFAOYSA-N
XLogP2.14
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-methoxy-4-(3-phenylpropylsulfonyl)benzene
CID 54270820
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
1-[(4-methoxyphenyl)methyl]tetrazole-5-carboxylic acid
CID 12752372
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
5-(2-chlorophenyl)-1-[(4-methoxyphenyl)methyl]tetrazole
CID 23019982
2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-N-methylethanamine
CID 112518555
1-[(4-methoxyphenyl)methyl]-4-phenyltetrazol-5-one
CID 16579069
N-[2-(4-methoxyphenyl)sulfonylethyl]-2-phenylethanamine
CID 3050838
1-(4-methoxyphenyl)-5-(2-phenylethylsulfanyl)tetrazole
CID 112780708
methyl 3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propanoate
CID 69189007
1-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine
CID 1433890
1-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine
CID 1433889

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-5-(3-phenylpropylsulfonyl)tetrazole?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-5-(3-phenylpropylsulfonyl)tetrazole (CID 176890412) is 1-[(4-methoxyphenyl)methyl]-5-(3-phenylpropylsulfonyl)tetrazole.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-5-(3-phenylpropylsulfonyl)tetrazole?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-5-(3-phenylpropylsulfonyl)tetrazole is COc1ccc(Cn2nnnc2S(=O)(=O)CCCc2ccccc2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-5-(3-phenylpropylsulfonyl)tetrazole?
The InChIKey is WWNHLZWAAUGBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-25-17-11-9-16(10-12-17)14-22-18(19-20-21-22)26(23,24)13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12H,5,8,13-14H2,1H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-5-(3-phenylpropylsulfonyl)tetrazole?
1-[(4-methoxyphenyl)methyl]-5-(3-phenylpropylsulfonyl)tetrazole has a molecular weight of 372.45 g/mol, XLogP of 2.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-5-(3-phenylpropylsulfonyl)tetrazole is sourced from PubChem (CID 176890412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).