1-(1-adamantyl)-2-(5-phenyltetrazol-2-yl)ethanone

C19H22N4O — CID 7634078

IUPAC1-(1-adamantyl)-2-(5-phenyltetrazol-2-yl)ethanone
SMILESO=C(Cn1nnc(-c2ccccc2)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H22N4O/c24-17(19-9-13-6-14(10-19)8-15(7-13)11-19)12-23-21-18(20-22-23)16-4-2-1-3-5-16/h1-5,13-15H,6-12H2
InChIKeyAKXAHHPDQJZZNR-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.13
Rot. Bonds4

About 1-(1-adamantyl)-2-(5-phenyltetrazol-2-yl)ethanone

1-(1-adamantyl)-2-(5-phenyltetrazol-2-yl)ethanone (PubChem CID 7634078) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(5-phenyltetrazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(5-phenyltetrazol-2-yl)ethanone
PubChem CID7634078
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name1-(1-adamantyl)-2-(5-phenyltetrazol-2-yl)ethanone
SMILESO=C(Cn1nnc(-c2ccccc2)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H22N4O/c24-17(19-9-13-6-14(10-19)8-15(7-13)11-19)12-23-21-18(20-22-23)16-4-2-1-3-5-16/h1-5,13-15H,6-12H2
InChIKeyAKXAHHPDQJZZNR-UHFFFAOYSA-N
XLogP3.13
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(5-phenyltetrazol-2-yl)ethanone?
The IUPAC name of 1-(1-adamantyl)-2-(5-phenyltetrazol-2-yl)ethanone (CID 7634078) is 1-(1-adamantyl)-2-(5-phenyltetrazol-2-yl)ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-(5-phenyltetrazol-2-yl)ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-(5-phenyltetrazol-2-yl)ethanone is O=C(Cn1nnc(-c2ccccc2)n1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-(5-phenyltetrazol-2-yl)ethanone?
The InChIKey is AKXAHHPDQJZZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O/c24-17(19-9-13-6-14(10-19)8-15(7-13)11-19)12-23-21-18(20-22-23)16-4-2-1-3-5-16/h1-5,13-15H,6-12H2.
What are the key properties of 1-(1-adamantyl)-2-(5-phenyltetrazol-2-yl)ethanone?
1-(1-adamantyl)-2-(5-phenyltetrazol-2-yl)ethanone has a molecular weight of 322.41 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(5-phenyltetrazol-2-yl)ethanone is sourced from PubChem (CID 7634078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).