5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-propan-2-yltetrazole

C12H15FN4OS — CID 47012892

IUPAC5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-propan-2-yltetrazole
SMILESCOc1ccc(CSc2nnnn2C(C)C)cc1F
InChIInChI=1S/C12H15FN4OS/c1-8(2)17-12(14-15-16-17)19-7-9-4-5-11(18-3)10(13)6-9/h4-6,8H,7H2,1-3H3
InChIKeyPPTGZSHGXQFVCI-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.69
Rot. Bonds5

About 5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-propan-2-yltetrazole

5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-propan-2-yltetrazole (PubChem CID 47012892) has the molecular formula C12H15FN4OS and a molecular weight of 282.34 g/mol. Its IUPAC name is 5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-propan-2-yltetrazole.

Molecular Properties

Compound Name5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-propan-2-yltetrazole
PubChem CID47012892
Molecular FormulaC12H15FN4OS
Molecular Weight282.34 g/mol
Exact Mass282.10
IUPAC Name5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-propan-2-yltetrazole
SMILESCOc1ccc(CSc2nnnn2C(C)C)cc1F
InChIInChI=1S/C12H15FN4OS/c1-8(2)17-12(14-15-16-17)19-7-9-4-5-11(18-3)10(13)6-9/h4-6,8H,7H2,1-3H3
InChIKeyPPTGZSHGXQFVCI-UHFFFAOYSA-N
XLogP2.69
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.69
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-propan-2-yltetrazole?
The IUPAC name of 5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-propan-2-yltetrazole (CID 47012892) is 5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-propan-2-yltetrazole.
What is the SMILES notation for 5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-propan-2-yltetrazole?
The canonical SMILES for 5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-propan-2-yltetrazole is COc1ccc(CSc2nnnn2C(C)C)cc1F.
What is the InChIKey of 5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-propan-2-yltetrazole?
The InChIKey is PPTGZSHGXQFVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4OS/c1-8(2)17-12(14-15-16-17)19-7-9-4-5-11(18-3)10(13)6-9/h4-6,8H,7H2,1-3H3.
What are the key properties of 5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-propan-2-yltetrazole?
5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-propan-2-yltetrazole has a molecular weight of 282.34 g/mol, XLogP of 2.69, 5 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-propan-2-yltetrazole is sourced from PubChem (CID 47012892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).