5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2-methoxy-5-methylphenyl)tetrazole

C16H14ClFN4OS — CID 2595134

IUPAC5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2-methoxy-5-methylphenyl)tetrazole
SMILESCOc1ccc(C)cc1-n1nnnc1SCc1c(F)cccc1Cl
InChIInChI=1S/C16H14ClFN4OS/c1-10-6-7-15(23-2)14(8-10)22-16(19-20-21-22)24-9-11-12(17)4-3-5-13(11)18/h3-8H,9H2,1-2H3
InChIKeyMQUMKOLZPRNQCT-UHFFFAOYSA-N
MW364.83 g/mol
LogP4.06
Rot. Bonds5

About 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2-methoxy-5-methylphenyl)tetrazole

5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2-methoxy-5-methylphenyl)tetrazole (PubChem CID 2595134) has the molecular formula C16H14ClFN4OS and a molecular weight of 364.83 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2-methoxy-5-methylphenyl)tetrazole.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2-methoxy-5-methylphenyl)tetrazole
PubChem CID2595134
Molecular FormulaC16H14ClFN4OS
Molecular Weight364.83 g/mol
Exact Mass364.06
IUPAC Name5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2-methoxy-5-methylphenyl)tetrazole
SMILESCOc1ccc(C)cc1-n1nnnc1SCc1c(F)cccc1Cl
InChIInChI=1S/C16H14ClFN4OS/c1-10-6-7-15(23-2)14(8-10)22-16(19-20-21-22)24-9-11-12(17)4-3-5-13(11)18/h3-8H,9H2,1-2H3
InChIKeyMQUMKOLZPRNQCT-UHFFFAOYSA-N
XLogP4.06
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2-methoxy-5-methylphenyl)tetrazole?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2-methoxy-5-methylphenyl)tetrazole (CID 2595134) is 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2-methoxy-5-methylphenyl)tetrazole.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2-methoxy-5-methylphenyl)tetrazole?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2-methoxy-5-methylphenyl)tetrazole is COc1ccc(C)cc1-n1nnnc1SCc1c(F)cccc1Cl.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2-methoxy-5-methylphenyl)tetrazole?
The InChIKey is MQUMKOLZPRNQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4OS/c1-10-6-7-15(23-2)14(8-10)22-16(19-20-21-22)24-9-11-12(17)4-3-5-13(11)18/h3-8H,9H2,1-2H3.
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2-methoxy-5-methylphenyl)tetrazole?
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2-methoxy-5-methylphenyl)tetrazole has a molecular weight of 364.83 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2-methoxy-5-methylphenyl)tetrazole is sourced from PubChem (CID 2595134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).