5-[(4-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole

C15H13ClN4OS — CID 839626

IUPAC5-[(4-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole
SMILESCOc1ccc(-n2nnnc2SCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H13ClN4OS/c1-21-14-8-6-13(7-9-14)20-15(17-18-19-20)22-10-11-2-4-12(16)5-3-11/h2-9H,10H2,1H3
InChIKeySHTOBTVAFCAXRB-UHFFFAOYSA-N
MW332.82 g/mol
LogP3.62
Rot. Bonds5

About 5-[(4-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole

5-[(4-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole (PubChem CID 839626) has the molecular formula C15H13ClN4OS and a molecular weight of 332.82 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole
PubChem CID839626
Molecular FormulaC15H13ClN4OS
Molecular Weight332.82 g/mol
Exact Mass332.05
IUPAC Name5-[(4-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole
SMILESCOc1ccc(-n2nnnc2SCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H13ClN4OS/c1-21-14-8-6-13(7-9-14)20-15(17-18-19-20)22-10-11-2-4-12(16)5-3-11/h2-9H,10H2,1H3
InChIKeySHTOBTVAFCAXRB-UHFFFAOYSA-N
XLogP3.62
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.82
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[(4-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole?
The IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole (CID 839626) is 5-[(4-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole.
What is the SMILES notation for 5-[(4-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole?
The canonical SMILES for 5-[(4-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole is COc1ccc(-n2nnnc2SCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole?
The InChIKey is SHTOBTVAFCAXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4OS/c1-21-14-8-6-13(7-9-14)20-15(17-18-19-20)22-10-11-2-4-12(16)5-3-11/h2-9H,10H2,1H3.
What are the key properties of 5-[(4-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole?
5-[(4-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole has a molecular weight of 332.82 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole is sourced from PubChem (CID 839626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).