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

C10H10N4O — CID 3840352

IUPAC2-(3-amino-1,2,4-triazol-1-yl)-1-phenylethanone
SMILESNc1ncn(CC(=O)c2ccccc2)n1
InChIInChI=1S/C10H10N4O/c11-10-12-7-14(13-10)6-9(15)8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,11,13)
InChIKeyMBEDUFGINAMFOY-UHFFFAOYSA-N
MW202.22 g/mol
LogP0.74
Rot. Bonds3

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

2-(3-amino-1,2,4-triazol-1-yl)-1-phenylethanone (PubChem CID 3840352) has the molecular formula C10H10N4O and a molecular weight of 202.22 g/mol. Its IUPAC name is 2-(3-amino-1,2,4-triazol-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(3-amino-1,2,4-triazol-1-yl)-1-phenylethanone
PubChem CID3840352
Molecular FormulaC10H10N4O
Molecular Weight202.22 g/mol
Exact Mass202.09
IUPAC Name2-(3-amino-1,2,4-triazol-1-yl)-1-phenylethanone
SMILESNc1ncn(CC(=O)c2ccccc2)n1
InChIInChI=1S/C10H10N4O/c11-10-12-7-14(13-10)6-9(15)8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,11,13)
InChIKeyMBEDUFGINAMFOY-UHFFFAOYSA-N
XLogP0.74
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.22
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-1-phenylethanone?
The IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-1-phenylethanone (CID 3840352) is 2-(3-amino-1,2,4-triazol-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(3-amino-1,2,4-triazol-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(3-amino-1,2,4-triazol-1-yl)-1-phenylethanone is Nc1ncn(CC(=O)c2ccccc2)n1.
What is the InChIKey of 2-(3-amino-1,2,4-triazol-1-yl)-1-phenylethanone?
The InChIKey is MBEDUFGINAMFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O/c11-10-12-7-14(13-10)6-9(15)8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,11,13).
What are the key properties of 2-(3-amino-1,2,4-triazol-1-yl)-1-phenylethanone?
2-(3-amino-1,2,4-triazol-1-yl)-1-phenylethanone has a molecular weight of 202.22 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,2,4-triazol-1-yl)-1-phenylethanone is sourced from PubChem (CID 3840352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).