2-[5-(4-amino-2-chlorophenoxy)-2,4-dichlorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one

C16H11Cl3F2N4O2 — CID 19912217

IUPAC2-[5-(4-amino-2-chlorophenoxy)-2,4-dichlorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2cc(Oc3ccc(N)cc3Cl)c(Cl)cc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C16H11Cl3F2N4O2/c1-7-23-25(16(26)24(7)15(20)21)12-6-14(11(19)5-9(12)17)27-13-3-2-8(22)4-10(13)18/h2-6,15H,22H2,1H3
InChIKeyZZSWUICVHUDNMF-UHFFFAOYSA-N
MW435.65 g/mol
LogP5.07
Rot. Bonds4

About 2-[5-(4-amino-2-chlorophenoxy)-2,4-dichlorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one

2-[5-(4-amino-2-chlorophenoxy)-2,4-dichlorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 19912217) has the molecular formula C16H11Cl3F2N4O2 and a molecular weight of 435.65 g/mol. Its IUPAC name is 2-[5-(4-amino-2-chlorophenoxy)-2,4-dichlorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[5-(4-amino-2-chlorophenoxy)-2,4-dichlorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID19912217
Molecular FormulaC16H11Cl3F2N4O2
Molecular Weight435.65 g/mol
Exact Mass433.99
IUPAC Name2-[5-(4-amino-2-chlorophenoxy)-2,4-dichlorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2cc(Oc3ccc(N)cc3Cl)c(Cl)cc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C16H11Cl3F2N4O2/c1-7-23-25(16(26)24(7)15(20)21)12-6-14(11(19)5-9(12)17)27-13-3-2-8(22)4-10(13)18/h2-6,15H,22H2,1H3
InChIKeyZZSWUICVHUDNMF-UHFFFAOYSA-N
XLogP5.07
TPSA75.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.65
LogP ≤ 55.07
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-(4-amino-2-chlorophenoxy)-2,4-dichlorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[5-(4-amino-2-chlorophenoxy)-2,4-dichlorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (CID 19912217) is 2-[5-(4-amino-2-chlorophenoxy)-2,4-dichlorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[5-(4-amino-2-chlorophenoxy)-2,4-dichlorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[5-(4-amino-2-chlorophenoxy)-2,4-dichlorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is Cc1nn(-c2cc(Oc3ccc(N)cc3Cl)c(Cl)cc2Cl)c(=O)n1C(F)F.
What is the InChIKey of 2-[5-(4-amino-2-chlorophenoxy)-2,4-dichlorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is ZZSWUICVHUDNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3F2N4O2/c1-7-23-25(16(26)24(7)15(20)21)12-6-14(11(19)5-9(12)17)27-13-3-2-8(22)4-10(13)18/h2-6,15H,22H2,1H3.
What are the key properties of 2-[5-(4-amino-2-chlorophenoxy)-2,4-dichlorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
2-[5-(4-amino-2-chlorophenoxy)-2,4-dichlorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 435.65 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-amino-2-chlorophenoxy)-2,4-dichlorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 19912217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).