2-[5-amino-4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one

C17H14ClF3N4O2 — CID 15333073

IUPAC2-[5-amino-4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2cc(N)c(OCc3ccc(Cl)cc3)cc2F)c(=O)n1C(F)F
InChIInChI=1S/C17H14ClF3N4O2/c1-9-23-25(17(26)24(9)16(20)21)14-7-13(22)15(6-12(14)19)27-8-10-2-4-11(18)5-3-10/h2-7,16H,8,22H2,1H3
InChIKeyKRAGXEOKWAKMQD-UHFFFAOYSA-N
MW398.77 g/mol
LogP3.69
Rot. Bonds5

About 2-[5-amino-4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one

2-[5-amino-4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 15333073) has the molecular formula C17H14ClF3N4O2 and a molecular weight of 398.77 g/mol. Its IUPAC name is 2-[5-amino-4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[5-amino-4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID15333073
Molecular FormulaC17H14ClF3N4O2
Molecular Weight398.77 g/mol
Exact Mass398.08
IUPAC Name2-[5-amino-4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2cc(N)c(OCc3ccc(Cl)cc3)cc2F)c(=O)n1C(F)F
InChIInChI=1S/C17H14ClF3N4O2/c1-9-23-25(17(26)24(9)16(20)21)14-7-13(22)15(6-12(14)19)27-8-10-2-4-11(18)5-3-10/h2-7,16H,8,22H2,1H3
InChIKeyKRAGXEOKWAKMQD-UHFFFAOYSA-N
XLogP3.69
TPSA75.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.77
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[5-amino-4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[5-amino-4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (CID 15333073) is 2-[5-amino-4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[5-amino-4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[5-amino-4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is Cc1nn(-c2cc(N)c(OCc3ccc(Cl)cc3)cc2F)c(=O)n1C(F)F.
What is the InChIKey of 2-[5-amino-4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is KRAGXEOKWAKMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N4O2/c1-9-23-25(17(26)24(9)16(20)21)14-7-13(22)15(6-12(14)19)27-8-10-2-4-11(18)5-3-10/h2-7,16H,8,22H2,1H3.
What are the key properties of 2-[5-amino-4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
2-[5-amino-4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 398.77 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 15333073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).