2-(1-phenyltetrazol-5-yl)sulfanylethyl 4-phenylbenzoate

C22H18N4O2S — CID 3077100

IUPAC2-(1-phenyltetrazol-5-yl)sulfanylethyl 4-phenylbenzoate
SMILESO=C(OCCSc1nnnn1-c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H18N4O2S/c27-21(19-13-11-18(12-14-19)17-7-3-1-4-8-17)28-15-16-29-22-23-24-25-26(22)20-9-5-2-6-10-20/h1-14H,15-16H2
InChIKeyJHJOAMRKEOTZER-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.28
Rot. Bonds7

About 2-(1-phenyltetrazol-5-yl)sulfanylethyl 4-phenylbenzoate

2-(1-phenyltetrazol-5-yl)sulfanylethyl 4-phenylbenzoate (PubChem CID 3077100) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 2-(1-phenyltetrazol-5-yl)sulfanylethyl 4-phenylbenzoate.

Molecular Properties

Compound Name2-(1-phenyltetrazol-5-yl)sulfanylethyl 4-phenylbenzoate
PubChem CID3077100
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name2-(1-phenyltetrazol-5-yl)sulfanylethyl 4-phenylbenzoate
SMILESO=C(OCCSc1nnnn1-c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H18N4O2S/c27-21(19-13-11-18(12-14-19)17-7-3-1-4-8-17)28-15-16-29-22-23-24-25-26(22)20-9-5-2-6-10-20/h1-14H,15-16H2
InChIKeyJHJOAMRKEOTZER-UHFFFAOYSA-N
XLogP4.28
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 ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(1-phenyltetrazol-5-yl)sulfanylethyl 4-phenylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenyltetrazol-5-yl)sulfanylethyl 4-phenylbenzoate?
The IUPAC name of 2-(1-phenyltetrazol-5-yl)sulfanylethyl 4-phenylbenzoate (CID 3077100) is 2-(1-phenyltetrazol-5-yl)sulfanylethyl 4-phenylbenzoate.
What is the SMILES notation for 2-(1-phenyltetrazol-5-yl)sulfanylethyl 4-phenylbenzoate?
The canonical SMILES for 2-(1-phenyltetrazol-5-yl)sulfanylethyl 4-phenylbenzoate is O=C(OCCSc1nnnn1-c1ccccc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-(1-phenyltetrazol-5-yl)sulfanylethyl 4-phenylbenzoate?
The InChIKey is JHJOAMRKEOTZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S/c27-21(19-13-11-18(12-14-19)17-7-3-1-4-8-17)28-15-16-29-22-23-24-25-26(22)20-9-5-2-6-10-20/h1-14H,15-16H2.
What are the key properties of 2-(1-phenyltetrazol-5-yl)sulfanylethyl 4-phenylbenzoate?
2-(1-phenyltetrazol-5-yl)sulfanylethyl 4-phenylbenzoate has a molecular weight of 402.48 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenyltetrazol-5-yl)sulfanylethyl 4-phenylbenzoate is sourced from PubChem (CID 3077100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).