phenyl-[2-[[(E)-2-(1-phenyltetrazol-5-yl)ethenyl]amino]phenyl]methanone

C22H17N5O — CID 6273136

IUPACphenyl-[2-[[(E)-2-(1-phenyltetrazol-5-yl)ethenyl]amino]phenyl]methanone
SMILESO=C(c1ccccc1)c1ccccc1N/C=C/c1nnnn1-c1ccccc1
InChIInChI=1S/C22H17N5O/c28-22(17-9-3-1-4-10-17)19-13-7-8-14-20(19)23-16-15-21-24-25-26-27(21)18-11-5-2-6-12-18/h1-16,23H/b16-15+
InChIKeyKBUHBHUBEHNWIN-FOCLMDBBSA-N
MW367.41 g/mol
LogP3.98
Rot. Bonds6

About phenyl-[2-[[(E)-2-(1-phenyltetrazol-5-yl)ethenyl]amino]phenyl]methanone

phenyl-[2-[[(E)-2-(1-phenyltetrazol-5-yl)ethenyl]amino]phenyl]methanone (PubChem CID 6273136) has the molecular formula C22H17N5O and a molecular weight of 367.41 g/mol. Its IUPAC name is phenyl-[2-[[(E)-2-(1-phenyltetrazol-5-yl)ethenyl]amino]phenyl]methanone.

Molecular Properties

Compound Namephenyl-[2-[[(E)-2-(1-phenyltetrazol-5-yl)ethenyl]amino]phenyl]methanone
PubChem CID6273136
Molecular FormulaC22H17N5O
Molecular Weight367.41 g/mol
Exact Mass367.14
IUPAC Namephenyl-[2-[[(E)-2-(1-phenyltetrazol-5-yl)ethenyl]amino]phenyl]methanone
SMILESO=C(c1ccccc1)c1ccccc1N/C=C/c1nnnn1-c1ccccc1
InChIInChI=1S/C22H17N5O/c28-22(17-9-3-1-4-10-17)19-13-7-8-14-20(19)23-16-15-21-24-25-26-27(21)18-11-5-2-6-12-18/h1-16,23H/b16-15+
InChIKeyKBUHBHUBEHNWIN-FOCLMDBBSA-N
XLogP3.98
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl-[2-[[(E)-2-(1-phenyltetrazol-5-yl)ethenyl]amino]phenyl]methanone?
The IUPAC name of phenyl-[2-[[(E)-2-(1-phenyltetrazol-5-yl)ethenyl]amino]phenyl]methanone (CID 6273136) is phenyl-[2-[[(E)-2-(1-phenyltetrazol-5-yl)ethenyl]amino]phenyl]methanone.
What is the SMILES notation for phenyl-[2-[[(E)-2-(1-phenyltetrazol-5-yl)ethenyl]amino]phenyl]methanone?
The canonical SMILES for phenyl-[2-[[(E)-2-(1-phenyltetrazol-5-yl)ethenyl]amino]phenyl]methanone is O=C(c1ccccc1)c1ccccc1N/C=C/c1nnnn1-c1ccccc1.
What is the InChIKey of phenyl-[2-[[(E)-2-(1-phenyltetrazol-5-yl)ethenyl]amino]phenyl]methanone?
The InChIKey is KBUHBHUBEHNWIN-FOCLMDBBSA-N. The full InChI is InChI=1S/C22H17N5O/c28-22(17-9-3-1-4-10-17)19-13-7-8-14-20(19)23-16-15-21-24-25-26-27(21)18-11-5-2-6-12-18/h1-16,23H/b16-15+.
What are the key properties of phenyl-[2-[[(E)-2-(1-phenyltetrazol-5-yl)ethenyl]amino]phenyl]methanone?
phenyl-[2-[[(E)-2-(1-phenyltetrazol-5-yl)ethenyl]amino]phenyl]methanone has a molecular weight of 367.41 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[2-[[(E)-2-(1-phenyltetrazol-5-yl)ethenyl]amino]phenyl]methanone is sourced from PubChem (CID 6273136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).