2-[2-methoxy-4-(5-pyridin-2-yltetrazol-2-yl)phenyl]pent-4-ynenitrile

C18H14N6O — CID 89338033

IUPAC2-[2-methoxy-4-(5-pyridin-2-yltetrazol-2-yl)phenyl]pent-4-ynenitrile
SMILESC#CCC(C#N)c1ccc(-n2nnc(-c3ccccn3)n2)cc1OC
InChIInChI=1S/C18H14N6O/c1-3-6-13(12-19)15-9-8-14(11-17(15)25-2)24-22-18(21-23-24)16-7-4-5-10-20-16/h1,4-5,7-11,13H,6H2,2H3
InChIKeyOVYNACXFPGBZHN-UHFFFAOYSA-N
MW330.35 g/mol
LogP2.36
Rot. Bonds5

About 2-[2-methoxy-4-(5-pyridin-2-yltetrazol-2-yl)phenyl]pent-4-ynenitrile

2-[2-methoxy-4-(5-pyridin-2-yltetrazol-2-yl)phenyl]pent-4-ynenitrile (PubChem CID 89338033) has the molecular formula C18H14N6O and a molecular weight of 330.35 g/mol. Its IUPAC name is 2-[2-methoxy-4-(5-pyridin-2-yltetrazol-2-yl)phenyl]pent-4-ynenitrile.

Molecular Properties

Compound Name2-[2-methoxy-4-(5-pyridin-2-yltetrazol-2-yl)phenyl]pent-4-ynenitrile
PubChem CID89338033
Molecular FormulaC18H14N6O
Molecular Weight330.35 g/mol
Exact Mass330.12
IUPAC Name2-[2-methoxy-4-(5-pyridin-2-yltetrazol-2-yl)phenyl]pent-4-ynenitrile
SMILESC#CCC(C#N)c1ccc(-n2nnc(-c3ccccn3)n2)cc1OC
InChIInChI=1S/C18H14N6O/c1-3-6-13(12-19)15-9-8-14(11-17(15)25-2)24-22-18(21-23-24)16-7-4-5-10-20-16/h1,4-5,7-11,13H,6H2,2H3
InChIKeyOVYNACXFPGBZHN-UHFFFAOYSA-N
XLogP2.36
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-(5-pyridin-2-yltetrazol-2-yl)phenyl]pent-4-ynenitrile?
The IUPAC name of 2-[2-methoxy-4-(5-pyridin-2-yltetrazol-2-yl)phenyl]pent-4-ynenitrile (CID 89338033) is 2-[2-methoxy-4-(5-pyridin-2-yltetrazol-2-yl)phenyl]pent-4-ynenitrile.
What is the SMILES notation for 2-[2-methoxy-4-(5-pyridin-2-yltetrazol-2-yl)phenyl]pent-4-ynenitrile?
The canonical SMILES for 2-[2-methoxy-4-(5-pyridin-2-yltetrazol-2-yl)phenyl]pent-4-ynenitrile is C#CCC(C#N)c1ccc(-n2nnc(-c3ccccn3)n2)cc1OC.
What is the InChIKey of 2-[2-methoxy-4-(5-pyridin-2-yltetrazol-2-yl)phenyl]pent-4-ynenitrile?
The InChIKey is OVYNACXFPGBZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O/c1-3-6-13(12-19)15-9-8-14(11-17(15)25-2)24-22-18(21-23-24)16-7-4-5-10-20-16/h1,4-5,7-11,13H,6H2,2H3.
What are the key properties of 2-[2-methoxy-4-(5-pyridin-2-yltetrazol-2-yl)phenyl]pent-4-ynenitrile?
2-[2-methoxy-4-(5-pyridin-2-yltetrazol-2-yl)phenyl]pent-4-ynenitrile has a molecular weight of 330.35 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-(5-pyridin-2-yltetrazol-2-yl)phenyl]pent-4-ynenitrile is sourced from PubChem (CID 89338033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).