3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one

C25H23N5O2S — CID 21278095

IUPAC3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one
SMILESCn1nnnc1C(O)C1C(=O)NC1SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23N5O2S/c1-30-22(27-28-29-30)21(31)20-23(32)26-24(20)33-25(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16,20-21,24,31H,1H3,(H,26,32)
InChIKeyHNZYMFHEPQAEFH-UHFFFAOYSA-N
MW457.56 g/mol
LogP3.04
Rot. Bonds7

About 3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one

3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one (PubChem CID 21278095) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is 3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one.

Molecular Properties

Compound Name3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one
PubChem CID21278095
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC Name3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one
SMILESCn1nnnc1C(O)C1C(=O)NC1SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23N5O2S/c1-30-22(27-28-29-30)21(31)20-23(32)26-24(20)33-25(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16,20-21,24,31H,1H3,(H,26,32)
InChIKeyHNZYMFHEPQAEFH-UHFFFAOYSA-N
XLogP3.04
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one?
The IUPAC name of 3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one (CID 21278095) is 3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one.
What is the SMILES notation for 3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one?
The canonical SMILES for 3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one is Cn1nnnc1C(O)C1C(=O)NC1SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one?
The InChIKey is HNZYMFHEPQAEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-30-22(27-28-29-30)21(31)20-23(32)26-24(20)33-25(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16,20-21,24,31H,1H3,(H,26,32).
What are the key properties of 3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one?
3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one has a molecular weight of 457.56 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one is sourced from PubChem (CID 21278095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).