3-[5-[4-[(2-methylphenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile

C18H17N5O — CID 10829437

IUPAC3-[5-[4-[(2-methylphenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile
SMILESCc1ccccc1COc1ccc(-c2nnn(CCC#N)n2)cc1
InChIInChI=1S/C18H17N5O/c1-14-5-2-3-6-16(14)13-24-17-9-7-15(8-10-17)18-20-22-23(21-18)12-4-11-19/h2-3,5-10H,4,12-13H2,1H3
InChIKeySOZREISBPZPITQ-UHFFFAOYSA-N
MW319.37 g/mol
LogP3.14
Rot. Bonds6

About 3-[5-[4-[(2-methylphenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile

3-[5-[4-[(2-methylphenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile (PubChem CID 10829437) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is 3-[5-[4-[(2-methylphenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-[4-[(2-methylphenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile
PubChem CID10829437
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name3-[5-[4-[(2-methylphenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile
SMILESCc1ccccc1COc1ccc(-c2nnn(CCC#N)n2)cc1
InChIInChI=1S/C18H17N5O/c1-14-5-2-3-6-16(14)13-24-17-9-7-15(8-10-17)18-20-22-23(21-18)12-4-11-19/h2-3,5-10H,4,12-13H2,1H3
InChIKeySOZREISBPZPITQ-UHFFFAOYSA-N
XLogP3.14
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[(2-methylphenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile?
The IUPAC name of 3-[5-[4-[(2-methylphenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile (CID 10829437) is 3-[5-[4-[(2-methylphenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile.
What is the SMILES notation for 3-[5-[4-[(2-methylphenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile?
The canonical SMILES for 3-[5-[4-[(2-methylphenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile is Cc1ccccc1COc1ccc(-c2nnn(CCC#N)n2)cc1.
What is the InChIKey of 3-[5-[4-[(2-methylphenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile?
The InChIKey is SOZREISBPZPITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O/c1-14-5-2-3-6-16(14)13-24-17-9-7-15(8-10-17)18-20-22-23(21-18)12-4-11-19/h2-3,5-10H,4,12-13H2,1H3.
What are the key properties of 3-[5-[4-[(2-methylphenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile?
3-[5-[4-[(2-methylphenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile has a molecular weight of 319.37 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[(2-methylphenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile is sourced from PubChem (CID 10829437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).