phenyl(tetrazol-1-yl)methanone

C8H6N4O — CID 11052136

IUPACphenyl(tetrazol-1-yl)methanone
SMILESO=C(c1ccccc1)n1cnnn1
InChIInChI=1S/C8H6N4O/c13-8(12-6-9-10-11-12)7-4-2-1-3-5-7/h1-6H
InChIKeyTTYKIUADJUPGOS-UHFFFAOYSA-N
MW174.16 g/mol
LogP0.36
Rot. Bonds1

About phenyl(tetrazol-1-yl)methanone

phenyl(tetrazol-1-yl)methanone (PubChem CID 11052136) has the molecular formula C8H6N4O and a molecular weight of 174.16 g/mol. Its IUPAC name is phenyl(tetrazol-1-yl)methanone.

Molecular Properties

Compound Namephenyl(tetrazol-1-yl)methanone
PubChem CID11052136
Molecular FormulaC8H6N4O
Molecular Weight174.16 g/mol
Exact Mass174.05
IUPAC Namephenyl(tetrazol-1-yl)methanone
SMILESO=C(c1ccccc1)n1cnnn1
InChIInChI=1S/C8H6N4O/c13-8(12-6-9-10-11-12)7-4-2-1-3-5-7/h1-6H
InChIKeyTTYKIUADJUPGOS-UHFFFAOYSA-N
XLogP0.36
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 50.36
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 phenyl(tetrazol-1-yl)methanone?
The IUPAC name of phenyl(tetrazol-1-yl)methanone (CID 11052136) is phenyl(tetrazol-1-yl)methanone.
What is the SMILES notation for phenyl(tetrazol-1-yl)methanone?
The canonical SMILES for phenyl(tetrazol-1-yl)methanone is O=C(c1ccccc1)n1cnnn1.
What is the InChIKey of phenyl(tetrazol-1-yl)methanone?
The InChIKey is TTYKIUADJUPGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O/c13-8(12-6-9-10-11-12)7-4-2-1-3-5-7/h1-6H.
What are the key properties of phenyl(tetrazol-1-yl)methanone?
phenyl(tetrazol-1-yl)methanone has a molecular weight of 174.16 g/mol, XLogP of 0.36, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl(tetrazol-1-yl)methanone is sourced from PubChem (CID 11052136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).