4-amino-2-benzyl-1,2,4-triazol-3-one

C9H10N4O — CID 686827

IUPAC4-amino-2-benzyl-1,2,4-triazol-3-one
SMILESNn1cnn(Cc2ccccc2)c1=O
InChIInChI=1S/C9H10N4O/c10-12-7-11-13(9(12)14)6-8-4-2-1-3-5-8/h1-5,7H,6,10H2
InChIKeyBHYLWYWFTNUVOT-UHFFFAOYSA-N
MW190.21 g/mol
LogP-0.19
Rot. Bonds2

About 4-amino-2-benzyl-1,2,4-triazol-3-one

4-amino-2-benzyl-1,2,4-triazol-3-one (PubChem CID 686827) has the molecular formula C9H10N4O and a molecular weight of 190.21 g/mol. Its IUPAC name is 4-amino-2-benzyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-amino-2-benzyl-1,2,4-triazol-3-one
PubChem CID686827
Molecular FormulaC9H10N4O
Molecular Weight190.21 g/mol
Exact Mass190.09
IUPAC Name4-amino-2-benzyl-1,2,4-triazol-3-one
SMILESNn1cnn(Cc2ccccc2)c1=O
InChIInChI=1S/C9H10N4O/c10-12-7-11-13(9(12)14)6-8-4-2-1-3-5-8/h1-5,7H,6,10H2
InChIKeyBHYLWYWFTNUVOT-UHFFFAOYSA-N
XLogP-0.19
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.21
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-benzyl-1,2,4-triazol-3-one?
The IUPAC name of 4-amino-2-benzyl-1,2,4-triazol-3-one (CID 686827) is 4-amino-2-benzyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-amino-2-benzyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-amino-2-benzyl-1,2,4-triazol-3-one is Nn1cnn(Cc2ccccc2)c1=O.
What is the InChIKey of 4-amino-2-benzyl-1,2,4-triazol-3-one?
The InChIKey is BHYLWYWFTNUVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O/c10-12-7-11-13(9(12)14)6-8-4-2-1-3-5-8/h1-5,7H,6,10H2.
What are the key properties of 4-amino-2-benzyl-1,2,4-triazol-3-one?
4-amino-2-benzyl-1,2,4-triazol-3-one has a molecular weight of 190.21 g/mol, XLogP of -0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-benzyl-1,2,4-triazol-3-one is sourced from PubChem (CID 686827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).