2-(3-aminophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one

C10H10F2N4O — CID 13488721

IUPAC2-(3-aminophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2cccc(N)c2)c(=O)n1C(F)F
InChIInChI=1S/C10H10F2N4O/c1-6-14-16(10(17)15(6)9(11)12)8-4-2-3-7(13)5-8/h2-5,9H,13H2,1H3
InChIKeyKUQJECMKWVDXES-UHFFFAOYSA-N
MW240.21 g/mol
LogP1.32
Rot. Bonds2

About 2-(3-aminophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one

2-(3-aminophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 13488721) has the molecular formula C10H10F2N4O and a molecular weight of 240.21 g/mol. Its IUPAC name is 2-(3-aminophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(3-aminophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID13488721
Molecular FormulaC10H10F2N4O
Molecular Weight240.21 g/mol
Exact Mass240.08
IUPAC Name2-(3-aminophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2cccc(N)c2)c(=O)n1C(F)F
InChIInChI=1S/C10H10F2N4O/c1-6-14-16(10(17)15(6)9(11)12)8-4-2-3-7(13)5-8/h2-5,9H,13H2,1H3
InChIKeyKUQJECMKWVDXES-UHFFFAOYSA-N
XLogP1.32
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(3-aminophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (CID 13488721) is 2-(3-aminophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(3-aminophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(3-aminophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is Cc1nn(-c2cccc(N)c2)c(=O)n1C(F)F.
What is the InChIKey of 2-(3-aminophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is KUQJECMKWVDXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N4O/c1-6-14-16(10(17)15(6)9(11)12)8-4-2-3-7(13)5-8/h2-5,9H,13H2,1H3.
What are the key properties of 2-(3-aminophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
2-(3-aminophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 240.21 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 13488721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).