4-[2-(5-oxo-4-phenyltetrazol-1-yl)ethoxy]benzonitrile

C16H13N5O2 — CID 17481456

IUPAC4-[2-(5-oxo-4-phenyltetrazol-1-yl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCn2nnn(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C16H13N5O2/c17-12-13-6-8-15(9-7-13)23-11-10-20-16(22)21(19-18-20)14-4-2-1-3-5-14/h1-9H,10-11H2
InChIKeyBOEKDYHNLKMIGP-UHFFFAOYSA-N
MW307.31 g/mol
LogP1.38
Rot. Bonds5

About 4-[2-(5-oxo-4-phenyltetrazol-1-yl)ethoxy]benzonitrile

4-[2-(5-oxo-4-phenyltetrazol-1-yl)ethoxy]benzonitrile (PubChem CID 17481456) has the molecular formula C16H13N5O2 and a molecular weight of 307.31 g/mol. Its IUPAC name is 4-[2-(5-oxo-4-phenyltetrazol-1-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(5-oxo-4-phenyltetrazol-1-yl)ethoxy]benzonitrile
PubChem CID17481456
Molecular FormulaC16H13N5O2
Molecular Weight307.31 g/mol
Exact Mass307.11
IUPAC Name4-[2-(5-oxo-4-phenyltetrazol-1-yl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCn2nnn(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C16H13N5O2/c17-12-13-6-8-15(9-7-13)23-11-10-20-16(22)21(19-18-20)14-4-2-1-3-5-14/h1-9H,10-11H2
InChIKeyBOEKDYHNLKMIGP-UHFFFAOYSA-N
XLogP1.38
TPSA85.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-oxo-4-phenyltetrazol-1-yl)ethoxy]benzonitrile?
The IUPAC name of 4-[2-(5-oxo-4-phenyltetrazol-1-yl)ethoxy]benzonitrile (CID 17481456) is 4-[2-(5-oxo-4-phenyltetrazol-1-yl)ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(5-oxo-4-phenyltetrazol-1-yl)ethoxy]benzonitrile?
The canonical SMILES for 4-[2-(5-oxo-4-phenyltetrazol-1-yl)ethoxy]benzonitrile is N#Cc1ccc(OCCn2nnn(-c3ccccc3)c2=O)cc1.
What is the InChIKey of 4-[2-(5-oxo-4-phenyltetrazol-1-yl)ethoxy]benzonitrile?
The InChIKey is BOEKDYHNLKMIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2/c17-12-13-6-8-15(9-7-13)23-11-10-20-16(22)21(19-18-20)14-4-2-1-3-5-14/h1-9H,10-11H2.
What are the key properties of 4-[2-(5-oxo-4-phenyltetrazol-1-yl)ethoxy]benzonitrile?
4-[2-(5-oxo-4-phenyltetrazol-1-yl)ethoxy]benzonitrile has a molecular weight of 307.31 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-oxo-4-phenyltetrazol-1-yl)ethoxy]benzonitrile is sourced from PubChem (CID 17481456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).