phenyl(triazol-2-yl)methanone

C9H7N3O — CID 53428074

IUPACphenyl(triazol-2-yl)methanone
SMILESO=C(c1ccccc1)n1nccn1
InChIInChI=1S/C9H7N3O/c13-9(12-10-6-7-11-12)8-4-2-1-3-5-8/h1-7H
InChIKeyNNGXBITUADYBKA-UHFFFAOYSA-N
MW173.17 g/mol
LogP0.97
Rot. Bonds1

About phenyl(triazol-2-yl)methanone

phenyl(triazol-2-yl)methanone (PubChem CID 53428074) has the molecular formula C9H7N3O and a molecular weight of 173.17 g/mol. Its IUPAC name is phenyl(triazol-2-yl)methanone.

Molecular Properties

Compound Namephenyl(triazol-2-yl)methanone
PubChem CID53428074
Molecular FormulaC9H7N3O
Molecular Weight173.17 g/mol
Exact Mass173.06
IUPAC Namephenyl(triazol-2-yl)methanone
SMILESO=C(c1ccccc1)n1nccn1
InChIInChI=1S/C9H7N3O/c13-9(12-10-6-7-11-12)8-4-2-1-3-5-8/h1-7H
InChIKeyNNGXBITUADYBKA-UHFFFAOYSA-N
XLogP0.97
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of phenyl(triazol-2-yl)methanone?
The IUPAC name of phenyl(triazol-2-yl)methanone (CID 53428074) is phenyl(triazol-2-yl)methanone.
What is the SMILES notation for phenyl(triazol-2-yl)methanone?
The canonical SMILES for phenyl(triazol-2-yl)methanone is O=C(c1ccccc1)n1nccn1.
What is the InChIKey of phenyl(triazol-2-yl)methanone?
The InChIKey is NNGXBITUADYBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O/c13-9(12-10-6-7-11-12)8-4-2-1-3-5-8/h1-7H.
What are the key properties of phenyl(triazol-2-yl)methanone?
phenyl(triazol-2-yl)methanone has a molecular weight of 173.17 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl(triazol-2-yl)methanone is sourced from PubChem (CID 53428074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).