1-(3-amino-1,2,4-triazol-4-yl)-2-phenoxyethanone

C10H10N4O2 — CID 879433

IUPAC1-(3-amino-1,2,4-triazol-4-yl)-2-phenoxyethanone
SMILESNc1nncn1C(=O)COc1ccccc1
InChIInChI=1S/C10H10N4O2/c11-10-13-12-7-14(10)9(15)6-16-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,11,13)
InChIKeyAUSMUQZABCQINZ-UHFFFAOYSA-N
MW218.22 g/mol
LogP0.58
Rot. Bonds3

About 1-(3-amino-1,2,4-triazol-4-yl)-2-phenoxyethanone

1-(3-amino-1,2,4-triazol-4-yl)-2-phenoxyethanone (PubChem CID 879433) has the molecular formula C10H10N4O2 and a molecular weight of 218.22 g/mol. Its IUPAC name is 1-(3-amino-1,2,4-triazol-4-yl)-2-phenoxyethanone.

Molecular Properties

Compound Name1-(3-amino-1,2,4-triazol-4-yl)-2-phenoxyethanone
PubChem CID879433
Molecular FormulaC10H10N4O2
Molecular Weight218.22 g/mol
Exact Mass218.08
IUPAC Name1-(3-amino-1,2,4-triazol-4-yl)-2-phenoxyethanone
SMILESNc1nncn1C(=O)COc1ccccc1
InChIInChI=1S/C10H10N4O2/c11-10-13-12-7-14(10)9(15)6-16-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,11,13)
InChIKeyAUSMUQZABCQINZ-UHFFFAOYSA-N
XLogP0.58
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2,4-triazol-4-yl)-2-phenoxyethanone?
The IUPAC name of 1-(3-amino-1,2,4-triazol-4-yl)-2-phenoxyethanone (CID 879433) is 1-(3-amino-1,2,4-triazol-4-yl)-2-phenoxyethanone.
What is the SMILES notation for 1-(3-amino-1,2,4-triazol-4-yl)-2-phenoxyethanone?
The canonical SMILES for 1-(3-amino-1,2,4-triazol-4-yl)-2-phenoxyethanone is Nc1nncn1C(=O)COc1ccccc1.
What is the InChIKey of 1-(3-amino-1,2,4-triazol-4-yl)-2-phenoxyethanone?
The InChIKey is AUSMUQZABCQINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2/c11-10-13-12-7-14(10)9(15)6-16-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,11,13).
What are the key properties of 1-(3-amino-1,2,4-triazol-4-yl)-2-phenoxyethanone?
1-(3-amino-1,2,4-triazol-4-yl)-2-phenoxyethanone has a molecular weight of 218.22 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2,4-triazol-4-yl)-2-phenoxyethanone is sourced from PubChem (CID 879433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).