benzyl 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoate

C22H18N4O2S — CID 9136741

IUPACbenzyl 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoate
SMILESO=C(OCc1ccccc1)c1ccccc1SCc1nnnn1-c1ccccc1
InChIInChI=1S/C22H18N4O2S/c27-22(28-15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)29-16-21-23-24-25-26(21)18-11-5-2-6-12-18/h1-14H,15-16H2
InChIKeyHIALKSJHVCTCLG-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.31
Rot. Bonds7

About benzyl 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoate

benzyl 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoate (PubChem CID 9136741) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is benzyl 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Namebenzyl 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoate
PubChem CID9136741
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Namebenzyl 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoate
SMILESO=C(OCc1ccccc1)c1ccccc1SCc1nnnn1-c1ccccc1
InChIInChI=1S/C22H18N4O2S/c27-22(28-15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)29-16-21-23-24-25-26(21)18-11-5-2-6-12-18/h1-14H,15-16H2
InChIKeyHIALKSJHVCTCLG-UHFFFAOYSA-N
XLogP4.31
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoate?
The IUPAC name of benzyl 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoate (CID 9136741) is benzyl 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoate.
What is the SMILES notation for benzyl 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoate?
The canonical SMILES for benzyl 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoate is O=C(OCc1ccccc1)c1ccccc1SCc1nnnn1-c1ccccc1.
What is the InChIKey of benzyl 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoate?
The InChIKey is HIALKSJHVCTCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S/c27-22(28-15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)29-16-21-23-24-25-26(21)18-11-5-2-6-12-18/h1-14H,15-16H2.
What are the key properties of benzyl 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoate?
benzyl 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoate has a molecular weight of 402.48 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 9136741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).