4-[5-[(3-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]phenol

C15H14N4O2S — CID 2126769

IUPAC4-[5-[(3-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]phenol
SMILESCOc1cccc(CSc2nnnn2-c2ccc(O)cc2)c1
InChIInChI=1S/C15H14N4O2S/c1-21-14-4-2-3-11(9-14)10-22-15-16-17-18-19(15)12-5-7-13(20)8-6-12/h2-9,20H,10H2,1H3
InChIKeyRPFUUGTXMJYBLL-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.67
Rot. Bonds5

About 4-[5-[(3-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]phenol

4-[5-[(3-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]phenol (PubChem CID 2126769) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 4-[5-[(3-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]phenol.

Molecular Properties

Compound Name4-[5-[(3-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]phenol
PubChem CID2126769
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Name4-[5-[(3-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]phenol
SMILESCOc1cccc(CSc2nnnn2-c2ccc(O)cc2)c1
InChIInChI=1S/C15H14N4O2S/c1-21-14-4-2-3-11(9-14)10-22-15-16-17-18-19(15)12-5-7-13(20)8-6-12/h2-9,20H,10H2,1H3
InChIKeyRPFUUGTXMJYBLL-UHFFFAOYSA-N
XLogP2.67
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]phenol?
The IUPAC name of 4-[5-[(3-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]phenol (CID 2126769) is 4-[5-[(3-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]phenol.
What is the SMILES notation for 4-[5-[(3-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]phenol?
The canonical SMILES for 4-[5-[(3-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]phenol is COc1cccc(CSc2nnnn2-c2ccc(O)cc2)c1.
What is the InChIKey of 4-[5-[(3-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]phenol?
The InChIKey is RPFUUGTXMJYBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S/c1-21-14-4-2-3-11(9-14)10-22-15-16-17-18-19(15)12-5-7-13(20)8-6-12/h2-9,20H,10H2,1H3.
What are the key properties of 4-[5-[(3-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]phenol?
4-[5-[(3-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]phenol has a molecular weight of 314.37 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]phenol is sourced from PubChem (CID 2126769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).