1-(5-benzhydryltetrazol-1-yl)-2,2-dimethylpropan-1-one

C19H20N4O — CID 122205753

IUPAC1-(5-benzhydryltetrazol-1-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1nnnc1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H20N4O/c1-19(2,3)18(24)23-17(20-21-22-23)16(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16H,1-3H3
InChIKeyVZYREOOLQQYPAD-UHFFFAOYSA-N
MW320.40 g/mol
LogP3.54
Rot. Bonds3

About 1-(5-benzhydryltetrazol-1-yl)-2,2-dimethylpropan-1-one

1-(5-benzhydryltetrazol-1-yl)-2,2-dimethylpropan-1-one (PubChem CID 122205753) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is 1-(5-benzhydryltetrazol-1-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(5-benzhydryltetrazol-1-yl)-2,2-dimethylpropan-1-one
PubChem CID122205753
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name1-(5-benzhydryltetrazol-1-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1nnnc1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H20N4O/c1-19(2,3)18(24)23-17(20-21-22-23)16(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16H,1-3H3
InChIKeyVZYREOOLQQYPAD-UHFFFAOYSA-N
XLogP3.54
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-benzhydryltetrazol-1-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(5-benzhydryltetrazol-1-yl)-2,2-dimethylpropan-1-one (CID 122205753) is 1-(5-benzhydryltetrazol-1-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(5-benzhydryltetrazol-1-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(5-benzhydryltetrazol-1-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)n1nnnc1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(5-benzhydryltetrazol-1-yl)-2,2-dimethylpropan-1-one?
The InChIKey is VZYREOOLQQYPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O/c1-19(2,3)18(24)23-17(20-21-22-23)16(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16H,1-3H3.
What are the key properties of 1-(5-benzhydryltetrazol-1-yl)-2,2-dimethylpropan-1-one?
1-(5-benzhydryltetrazol-1-yl)-2,2-dimethylpropan-1-one has a molecular weight of 320.40 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-benzhydryltetrazol-1-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 122205753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).