phenyl(2H-triazol-4-yl)methanone

C9H7N3O — CID 12523142

IUPACphenyl(2H-triazol-4-yl)methanone
SMILESO=C(c1ccccc1)c1cn[nH]n1
InChIInChI=1S/C9H7N3O/c13-9(8-6-10-12-11-8)7-4-2-1-3-5-7/h1-6H,(H,10,11,12)
InChIKeySANQECZWBCESOD-UHFFFAOYSA-N
MW173.18 g/mol
LogP1.04
Rot. Bonds2

About phenyl(2H-triazol-4-yl)methanone

phenyl(2H-triazol-4-yl)methanone (PubChem CID 12523142) has the molecular formula C9H7N3O and a molecular weight of 173.18 g/mol. Its IUPAC name is phenyl(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Namephenyl(2H-triazol-4-yl)methanone
PubChem CID12523142
Molecular FormulaC9H7N3O
Molecular Weight173.18 g/mol
Exact Mass173.06
IUPAC Namephenyl(2H-triazol-4-yl)methanone
SMILESO=C(c1ccccc1)c1cn[nH]n1
InChIInChI=1S/C9H7N3O/c13-9(8-6-10-12-11-8)7-4-2-1-3-5-7/h1-6H,(H,10,11,12)
InChIKeySANQECZWBCESOD-UHFFFAOYSA-N
XLogP1.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.18
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of phenyl(2H-triazol-4-yl)methanone?
The IUPAC name of phenyl(2H-triazol-4-yl)methanone (CID 12523142) is phenyl(2H-triazol-4-yl)methanone.
What is the SMILES notation for phenyl(2H-triazol-4-yl)methanone?
The canonical SMILES for phenyl(2H-triazol-4-yl)methanone is O=C(c1ccccc1)c1cn[nH]n1.
What is the InChIKey of phenyl(2H-triazol-4-yl)methanone?
The InChIKey is SANQECZWBCESOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O/c13-9(8-6-10-12-11-8)7-4-2-1-3-5-7/h1-6H,(H,10,11,12).
What are the key properties of phenyl(2H-triazol-4-yl)methanone?
phenyl(2H-triazol-4-yl)methanone has a molecular weight of 173.18 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl(2H-triazol-4-yl)methanone is sourced from PubChem (CID 12523142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).