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

C17H14ClN5O — CID 10569117

IUPAC3-[5-[4-[(3-chlorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile
SMILESN#CCCn1nnc(-c2ccc(OCc3cccc(Cl)c3)cc2)n1
InChIInChI=1S/C17H14ClN5O/c18-15-4-1-3-13(11-15)12-24-16-7-5-14(6-8-16)17-20-22-23(21-17)10-2-9-19/h1,3-8,11H,2,10,12H2
InChIKeyCJRBQVCIDSDTGK-UHFFFAOYSA-N
MW339.79 g/mol
LogP3.49
Rot. Bonds6

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

3-[5-[4-[(3-chlorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile (PubChem CID 10569117) has the molecular formula C17H14ClN5O and a molecular weight of 339.79 g/mol. Its IUPAC name is 3-[5-[4-[(3-chlorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-[4-[(3-chlorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile
PubChem CID10569117
Molecular FormulaC17H14ClN5O
Molecular Weight339.79 g/mol
Exact Mass339.09
IUPAC Name3-[5-[4-[(3-chlorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile
SMILESN#CCCn1nnc(-c2ccc(OCc3cccc(Cl)c3)cc2)n1
InChIInChI=1S/C17H14ClN5O/c18-15-4-1-3-13(11-15)12-24-16-7-5-14(6-8-16)17-20-22-23(21-17)10-2-9-19/h1,3-8,11H,2,10,12H2
InChIKeyCJRBQVCIDSDTGK-UHFFFAOYSA-N
XLogP3.49
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[(3-chlorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile?
The IUPAC name of 3-[5-[4-[(3-chlorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile (CID 10569117) is 3-[5-[4-[(3-chlorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile.
What is the SMILES notation for 3-[5-[4-[(3-chlorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile?
The canonical SMILES for 3-[5-[4-[(3-chlorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile is N#CCCn1nnc(-c2ccc(OCc3cccc(Cl)c3)cc2)n1.
What is the InChIKey of 3-[5-[4-[(3-chlorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile?
The InChIKey is CJRBQVCIDSDTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O/c18-15-4-1-3-13(11-15)12-24-16-7-5-14(6-8-16)17-20-22-23(21-17)10-2-9-19/h1,3-8,11H,2,10,12H2.
What are the key properties of 3-[5-[4-[(3-chlorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile?
3-[5-[4-[(3-chlorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile has a molecular weight of 339.79 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[(3-chlorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile is sourced from PubChem (CID 10569117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).