1-[3-(5-oxo-4-phenyltetrazol-1-yl)propyl]-4-phenyltetrazol-5-one

C17H16N8O2 — CID 40598560

IUPAC1-[3-(5-oxo-4-phenyltetrazol-1-yl)propyl]-4-phenyltetrazol-5-one
SMILESO=c1n(CCCn2nnn(-c3ccccc3)c2=O)nnn1-c1ccccc1
InChIInChI=1S/C17H16N8O2/c26-16-22(18-20-24(16)14-8-3-1-4-9-14)12-7-13-23-17(27)25(21-19-23)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2
InChIKeyKJCKNIPZWQBMOS-UHFFFAOYSA-N
MW364.37 g/mol
LogP0.26
Rot. Bonds6

About 1-[3-(5-oxo-4-phenyltetrazol-1-yl)propyl]-4-phenyltetrazol-5-one

1-[3-(5-oxo-4-phenyltetrazol-1-yl)propyl]-4-phenyltetrazol-5-one (PubChem CID 40598560) has the molecular formula C17H16N8O2 and a molecular weight of 364.37 g/mol. Its IUPAC name is 1-[3-(5-oxo-4-phenyltetrazol-1-yl)propyl]-4-phenyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-(5-oxo-4-phenyltetrazol-1-yl)propyl]-4-phenyltetrazol-5-one
PubChem CID40598560
Molecular FormulaC17H16N8O2
Molecular Weight364.37 g/mol
Exact Mass364.14
IUPAC Name1-[3-(5-oxo-4-phenyltetrazol-1-yl)propyl]-4-phenyltetrazol-5-one
SMILESO=c1n(CCCn2nnn(-c3ccccc3)c2=O)nnn1-c1ccccc1
InChIInChI=1S/C17H16N8O2/c26-16-22(18-20-24(16)14-8-3-1-4-9-14)12-7-13-23-17(27)25(21-19-23)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2
InChIKeyKJCKNIPZWQBMOS-UHFFFAOYSA-N
XLogP0.26
TPSA105.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-oxo-4-phenyltetrazol-1-yl)propyl]-4-phenyltetrazol-5-one?
The IUPAC name of 1-[3-(5-oxo-4-phenyltetrazol-1-yl)propyl]-4-phenyltetrazol-5-one (CID 40598560) is 1-[3-(5-oxo-4-phenyltetrazol-1-yl)propyl]-4-phenyltetrazol-5-one.
What is the SMILES notation for 1-[3-(5-oxo-4-phenyltetrazol-1-yl)propyl]-4-phenyltetrazol-5-one?
The canonical SMILES for 1-[3-(5-oxo-4-phenyltetrazol-1-yl)propyl]-4-phenyltetrazol-5-one is O=c1n(CCCn2nnn(-c3ccccc3)c2=O)nnn1-c1ccccc1.
What is the InChIKey of 1-[3-(5-oxo-4-phenyltetrazol-1-yl)propyl]-4-phenyltetrazol-5-one?
The InChIKey is KJCKNIPZWQBMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N8O2/c26-16-22(18-20-24(16)14-8-3-1-4-9-14)12-7-13-23-17(27)25(21-19-23)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2.
What are the key properties of 1-[3-(5-oxo-4-phenyltetrazol-1-yl)propyl]-4-phenyltetrazol-5-one?
1-[3-(5-oxo-4-phenyltetrazol-1-yl)propyl]-4-phenyltetrazol-5-one has a molecular weight of 364.37 g/mol, XLogP of 0.26, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-oxo-4-phenyltetrazol-1-yl)propyl]-4-phenyltetrazol-5-one is sourced from PubChem (CID 40598560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).