1-(4-methoxyphenyl)-5-(2-phenylethylsulfanyl)tetrazole

C16H16N4OS — CID 112780708

IUPAC1-(4-methoxyphenyl)-5-(2-phenylethylsulfanyl)tetrazole
SMILESCOc1ccc(-n2nnnc2SCCc2ccccc2)cc1
InChIInChI=1S/C16H16N4OS/c1-21-15-9-7-14(8-10-15)20-16(17-18-19-20)22-12-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeySGUJMAIJOCEPIU-UHFFFAOYSA-N
MW312.40 g/mol
LogP3.01
Rot. Bonds6

About 1-(4-methoxyphenyl)-5-(2-phenylethylsulfanyl)tetrazole

1-(4-methoxyphenyl)-5-(2-phenylethylsulfanyl)tetrazole (PubChem CID 112780708) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-(2-phenylethylsulfanyl)tetrazole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-5-(2-phenylethylsulfanyl)tetrazole
PubChem CID112780708
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name1-(4-methoxyphenyl)-5-(2-phenylethylsulfanyl)tetrazole
SMILESCOc1ccc(-n2nnnc2SCCc2ccccc2)cc1
InChIInChI=1S/C16H16N4OS/c1-21-15-9-7-14(8-10-15)20-16(17-18-19-20)22-12-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeySGUJMAIJOCEPIU-UHFFFAOYSA-N
XLogP3.01
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-5-(2-phenylethylsulfanyl)tetrazole?
The IUPAC name of 1-(4-methoxyphenyl)-5-(2-phenylethylsulfanyl)tetrazole (CID 112780708) is 1-(4-methoxyphenyl)-5-(2-phenylethylsulfanyl)tetrazole.
What is the SMILES notation for 1-(4-methoxyphenyl)-5-(2-phenylethylsulfanyl)tetrazole?
The canonical SMILES for 1-(4-methoxyphenyl)-5-(2-phenylethylsulfanyl)tetrazole is COc1ccc(-n2nnnc2SCCc2ccccc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-5-(2-phenylethylsulfanyl)tetrazole?
The InChIKey is SGUJMAIJOCEPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-21-15-9-7-14(8-10-15)20-16(17-18-19-20)22-12-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-5-(2-phenylethylsulfanyl)tetrazole?
1-(4-methoxyphenyl)-5-(2-phenylethylsulfanyl)tetrazole has a molecular weight of 312.40 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-5-(2-phenylethylsulfanyl)tetrazole is sourced from PubChem (CID 112780708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).