5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-methyltetrazole

C10H11FN4OS — CID 587511

IUPAC5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-methyltetrazole
SMILESCOc1ccc(CSc2nnnn2C)cc1F
InChIInChI=1S/C10H11FN4OS/c1-15-10(12-13-14-15)17-6-7-3-4-9(16-2)8(11)5-7/h3-5H,6H2,1-2H3
InChIKeyBWAKKQGXTDKHAR-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.65
Rot. Bonds4

About 5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-methyltetrazole

5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-methyltetrazole (PubChem CID 587511) has the molecular formula C10H11FN4OS and a molecular weight of 254.29 g/mol. Its IUPAC name is 5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-methyltetrazole.

Molecular Properties

Compound Name5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-methyltetrazole
PubChem CID587511
Molecular FormulaC10H11FN4OS
Molecular Weight254.29 g/mol
Exact Mass254.06
IUPAC Name5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-methyltetrazole
SMILESCOc1ccc(CSc2nnnn2C)cc1F
InChIInChI=1S/C10H11FN4OS/c1-15-10(12-13-14-15)17-6-7-3-4-9(16-2)8(11)5-7/h3-5H,6H2,1-2H3
InChIKeyBWAKKQGXTDKHAR-UHFFFAOYSA-N
XLogP1.65
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-methyltetrazole?
The IUPAC name of 5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-methyltetrazole (CID 587511) is 5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-methyltetrazole.
What is the SMILES notation for 5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-methyltetrazole?
The canonical SMILES for 5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-methyltetrazole is COc1ccc(CSc2nnnn2C)cc1F.
What is the InChIKey of 5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-methyltetrazole?
The InChIKey is BWAKKQGXTDKHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4OS/c1-15-10(12-13-14-15)17-6-7-3-4-9(16-2)8(11)5-7/h3-5H,6H2,1-2H3.
What are the key properties of 5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-methyltetrazole?
5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-methyltetrazole has a molecular weight of 254.29 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-methyltetrazole is sourced from PubChem (CID 587511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).