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

C16H21N5O — CID 66634419

IUPAC3-[5-(2-methoxy-4-pentylphenyl)tetrazol-2-yl]propanenitrile
SMILESCCCCCc1ccc(-c2nnn(CCC#N)n2)c(OC)c1
InChIInChI=1S/C16H21N5O/c1-3-4-5-7-13-8-9-14(15(12-13)22-2)16-18-20-21(19-16)11-6-10-17/h8-9,12H,3-7,11H2,1-2H3
InChIKeyUOTULYLFPQJWLF-UHFFFAOYSA-N
MW299.38 g/mol
LogP3.00
Rot. Bonds8

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

3-[5-(2-methoxy-4-pentylphenyl)tetrazol-2-yl]propanenitrile (PubChem CID 66634419) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 3-[5-(2-methoxy-4-pentylphenyl)tetrazol-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-(2-methoxy-4-pentylphenyl)tetrazol-2-yl]propanenitrile
PubChem CID66634419
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name3-[5-(2-methoxy-4-pentylphenyl)tetrazol-2-yl]propanenitrile
SMILESCCCCCc1ccc(-c2nnn(CCC#N)n2)c(OC)c1
InChIInChI=1S/C16H21N5O/c1-3-4-5-7-13-8-9-14(15(12-13)22-2)16-18-20-21(19-16)11-6-10-17/h8-9,12H,3-7,11H2,1-2H3
InChIKeyUOTULYLFPQJWLF-UHFFFAOYSA-N
XLogP3.00
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-methoxy-4-pentylphenyl)tetrazol-2-yl]propanenitrile?
The IUPAC name of 3-[5-(2-methoxy-4-pentylphenyl)tetrazol-2-yl]propanenitrile (CID 66634419) is 3-[5-(2-methoxy-4-pentylphenyl)tetrazol-2-yl]propanenitrile.
What is the SMILES notation for 3-[5-(2-methoxy-4-pentylphenyl)tetrazol-2-yl]propanenitrile?
The canonical SMILES for 3-[5-(2-methoxy-4-pentylphenyl)tetrazol-2-yl]propanenitrile is CCCCCc1ccc(-c2nnn(CCC#N)n2)c(OC)c1.
What is the InChIKey of 3-[5-(2-methoxy-4-pentylphenyl)tetrazol-2-yl]propanenitrile?
The InChIKey is UOTULYLFPQJWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-3-4-5-7-13-8-9-14(15(12-13)22-2)16-18-20-21(19-16)11-6-10-17/h8-9,12H,3-7,11H2,1-2H3.
What are the key properties of 3-[5-(2-methoxy-4-pentylphenyl)tetrazol-2-yl]propanenitrile?
3-[5-(2-methoxy-4-pentylphenyl)tetrazol-2-yl]propanenitrile has a molecular weight of 299.38 g/mol, XLogP of 3.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-methoxy-4-pentylphenyl)tetrazol-2-yl]propanenitrile is sourced from PubChem (CID 66634419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).