5-[(3-methylphenyl)methylsulfanyl]-1-phenyltetrazole

C15H14N4S — CID 877459

IUPAC5-[(3-methylphenyl)methylsulfanyl]-1-phenyltetrazole
SMILESCc1cccc(CSc2nnnn2-c2ccccc2)c1
InChIInChI=1S/C15H14N4S/c1-12-6-5-7-13(10-12)11-20-15-16-17-18-19(15)14-8-3-2-4-9-14/h2-10H,11H2,1H3
InChIKeyQVTJNJAFYJBJLM-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.26
Rot. Bonds4

About 5-[(3-methylphenyl)methylsulfanyl]-1-phenyltetrazole

5-[(3-methylphenyl)methylsulfanyl]-1-phenyltetrazole (PubChem CID 877459) has the molecular formula C15H14N4S and a molecular weight of 282.37 g/mol. Its IUPAC name is 5-[(3-methylphenyl)methylsulfanyl]-1-phenyltetrazole.

Molecular Properties

Compound Name5-[(3-methylphenyl)methylsulfanyl]-1-phenyltetrazole
PubChem CID877459
Molecular FormulaC15H14N4S
Molecular Weight282.37 g/mol
Exact Mass282.09
IUPAC Name5-[(3-methylphenyl)methylsulfanyl]-1-phenyltetrazole
SMILESCc1cccc(CSc2nnnn2-c2ccccc2)c1
InChIInChI=1S/C15H14N4S/c1-12-6-5-7-13(10-12)11-20-15-16-17-18-19(15)14-8-3-2-4-9-14/h2-10H,11H2,1H3
InChIKeyQVTJNJAFYJBJLM-UHFFFAOYSA-N
XLogP3.26
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylphenyl)methylsulfanyl]-1-phenyltetrazole?
The IUPAC name of 5-[(3-methylphenyl)methylsulfanyl]-1-phenyltetrazole (CID 877459) is 5-[(3-methylphenyl)methylsulfanyl]-1-phenyltetrazole.
What is the SMILES notation for 5-[(3-methylphenyl)methylsulfanyl]-1-phenyltetrazole?
The canonical SMILES for 5-[(3-methylphenyl)methylsulfanyl]-1-phenyltetrazole is Cc1cccc(CSc2nnnn2-c2ccccc2)c1.
What is the InChIKey of 5-[(3-methylphenyl)methylsulfanyl]-1-phenyltetrazole?
The InChIKey is QVTJNJAFYJBJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4S/c1-12-6-5-7-13(10-12)11-20-15-16-17-18-19(15)14-8-3-2-4-9-14/h2-10H,11H2,1H3.
What are the key properties of 5-[(3-methylphenyl)methylsulfanyl]-1-phenyltetrazole?
5-[(3-methylphenyl)methylsulfanyl]-1-phenyltetrazole has a molecular weight of 282.37 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylphenyl)methylsulfanyl]-1-phenyltetrazole is sourced from PubChem (CID 877459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).