2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetonitrile

C17H15N5O2 — CID 650154

IUPAC2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetonitrile
SMILESCOc1cc(-c2nnn(CC#N)n2)ccc1OCc1ccccc1
InChIInChI=1S/C17H15N5O2/c1-23-16-11-14(17-19-21-22(20-17)10-9-18)7-8-15(16)24-12-13-5-3-2-4-6-13/h2-8,11H,10,12H2,1H3
InChIKeyLYMOVPXENGQVGZ-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.45
Rot. Bonds6

About 2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetonitrile

2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetonitrile (PubChem CID 650154) has the molecular formula C17H15N5O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is 2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetonitrile
PubChem CID650154
Molecular FormulaC17H15N5O2
Molecular Weight321.34 g/mol
Exact Mass321.12
IUPAC Name2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetonitrile
SMILESCOc1cc(-c2nnn(CC#N)n2)ccc1OCc1ccccc1
InChIInChI=1S/C17H15N5O2/c1-23-16-11-14(17-19-21-22(20-17)10-9-18)7-8-15(16)24-12-13-5-3-2-4-6-13/h2-8,11H,10,12H2,1H3
InChIKeyLYMOVPXENGQVGZ-UHFFFAOYSA-N
XLogP2.45
TPSA85.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetonitrile?
The IUPAC name of 2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetonitrile (CID 650154) is 2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetonitrile?
The canonical SMILES for 2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetonitrile is COc1cc(-c2nnn(CC#N)n2)ccc1OCc1ccccc1.
What is the InChIKey of 2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetonitrile?
The InChIKey is LYMOVPXENGQVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2/c1-23-16-11-14(17-19-21-22(20-17)10-9-18)7-8-15(16)24-12-13-5-3-2-4-6-13/h2-8,11H,10,12H2,1H3.
What are the key properties of 2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetonitrile?
2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetonitrile has a molecular weight of 321.34 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetonitrile is sourced from PubChem (CID 650154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).