4-(3-amino-2-methylphenyl)-1H-1,2,4-triazol-5-one

C9H10N4O — CID 100614759

IUPAC4-(3-amino-2-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1c(N)cccc1-n1cn[nH]c1=O
InChIInChI=1S/C9H10N4O/c1-6-7(10)3-2-4-8(6)13-5-11-12-9(13)14/h2-5H,10H2,1H3,(H,12,14)
InChIKeyWZYLURLPAXETHY-UHFFFAOYSA-N
MW190.21 g/mol
LogP0.45
Rot. Bonds1

About 4-(3-amino-2-methylphenyl)-1H-1,2,4-triazol-5-one

4-(3-amino-2-methylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 100614759) has the molecular formula C9H10N4O and a molecular weight of 190.21 g/mol. Its IUPAC name is 4-(3-amino-2-methylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(3-amino-2-methylphenyl)-1H-1,2,4-triazol-5-one
PubChem CID100614759
Molecular FormulaC9H10N4O
Molecular Weight190.21 g/mol
Exact Mass190.09
IUPAC Name4-(3-amino-2-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1c(N)cccc1-n1cn[nH]c1=O
InChIInChI=1S/C9H10N4O/c1-6-7(10)3-2-4-8(6)13-5-11-12-9(13)14/h2-5H,10H2,1H3,(H,12,14)
InChIKeyWZYLURLPAXETHY-UHFFFAOYSA-N
XLogP0.45
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.21
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2-methylphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(3-amino-2-methylphenyl)-1H-1,2,4-triazol-5-one (CID 100614759) is 4-(3-amino-2-methylphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(3-amino-2-methylphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(3-amino-2-methylphenyl)-1H-1,2,4-triazol-5-one is Cc1c(N)cccc1-n1cn[nH]c1=O.
What is the InChIKey of 4-(3-amino-2-methylphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is WZYLURLPAXETHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O/c1-6-7(10)3-2-4-8(6)13-5-11-12-9(13)14/h2-5H,10H2,1H3,(H,12,14).
What are the key properties of 4-(3-amino-2-methylphenyl)-1H-1,2,4-triazol-5-one?
4-(3-amino-2-methylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 190.21 g/mol, XLogP of 0.45, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2-methylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 100614759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).