1-octyl-4-phenyltetrazol-5-one

C15H22N4O — CID 15508327

IUPAC1-octyl-4-phenyltetrazol-5-one
SMILESCCCCCCCCn1nnn(-c2ccccc2)c1=O
InChIInChI=1S/C15H22N4O/c1-2-3-4-5-6-10-13-18-15(20)19(17-16-18)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3
InChIKeyZHZBSUJORPDCCS-UHFFFAOYSA-N
MW274.37 g/mol
LogP2.79
Rot. Bonds8

About 1-octyl-4-phenyltetrazol-5-one

1-octyl-4-phenyltetrazol-5-one (PubChem CID 15508327) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is 1-octyl-4-phenyltetrazol-5-one.

Molecular Properties

Compound Name1-octyl-4-phenyltetrazol-5-one
PubChem CID15508327
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name1-octyl-4-phenyltetrazol-5-one
SMILESCCCCCCCCn1nnn(-c2ccccc2)c1=O
InChIInChI=1S/C15H22N4O/c1-2-3-4-5-6-10-13-18-15(20)19(17-16-18)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3
InChIKeyZHZBSUJORPDCCS-UHFFFAOYSA-N
XLogP2.79
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-octyl-4-phenyltetrazol-5-one?
The IUPAC name of 1-octyl-4-phenyltetrazol-5-one (CID 15508327) is 1-octyl-4-phenyltetrazol-5-one.
What is the SMILES notation for 1-octyl-4-phenyltetrazol-5-one?
The canonical SMILES for 1-octyl-4-phenyltetrazol-5-one is CCCCCCCCn1nnn(-c2ccccc2)c1=O.
What is the InChIKey of 1-octyl-4-phenyltetrazol-5-one?
The InChIKey is ZHZBSUJORPDCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-2-3-4-5-6-10-13-18-15(20)19(17-16-18)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3.
What are the key properties of 1-octyl-4-phenyltetrazol-5-one?
1-octyl-4-phenyltetrazol-5-one has a molecular weight of 274.37 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-4-phenyltetrazol-5-one is sourced from PubChem (CID 15508327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).