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

C17H14FN5O — CID 10711028

IUPAC3-[5-[4-[(4-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile
SMILESN#CCCn1nnc(-c2ccc(OCc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C17H14FN5O/c18-15-6-2-13(3-7-15)12-24-16-8-4-14(5-9-16)17-20-22-23(21-17)11-1-10-19/h2-9H,1,11-12H2
InChIKeyXKPAGPLTNXXBHW-UHFFFAOYSA-N
MW323.33 g/mol
LogP2.97
Rot. Bonds6

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

3-[5-[4-[(4-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile (PubChem CID 10711028) has the molecular formula C17H14FN5O and a molecular weight of 323.33 g/mol. Its IUPAC name is 3-[5-[4-[(4-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-[4-[(4-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile
PubChem CID10711028
Molecular FormulaC17H14FN5O
Molecular Weight323.33 g/mol
Exact Mass323.12
IUPAC Name3-[5-[4-[(4-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile
SMILESN#CCCn1nnc(-c2ccc(OCc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C17H14FN5O/c18-15-6-2-13(3-7-15)12-24-16-8-4-14(5-9-16)17-20-22-23(21-17)11-1-10-19/h2-9H,1,11-12H2
InChIKeyXKPAGPLTNXXBHW-UHFFFAOYSA-N
XLogP2.97
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[(4-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile?
The IUPAC name of 3-[5-[4-[(4-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile (CID 10711028) is 3-[5-[4-[(4-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile.
What is the SMILES notation for 3-[5-[4-[(4-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile?
The canonical SMILES for 3-[5-[4-[(4-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile is N#CCCn1nnc(-c2ccc(OCc3ccc(F)cc3)cc2)n1.
What is the InChIKey of 3-[5-[4-[(4-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile?
The InChIKey is XKPAGPLTNXXBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O/c18-15-6-2-13(3-7-15)12-24-16-8-4-14(5-9-16)17-20-22-23(21-17)11-1-10-19/h2-9H,1,11-12H2.
What are the key properties of 3-[5-[4-[(4-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile?
3-[5-[4-[(4-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile has a molecular weight of 323.33 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[(4-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile is sourced from PubChem (CID 10711028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).