2-[(4-amino-5-chloro-2-hydroxyphenyl)methyl]-5-phenyl-4-(trifluoromethyl)-1,2,4-triazol-3-one

C16H12ClF3N4O2 — CID 67571216

IUPAC2-[(4-amino-5-chloro-2-hydroxyphenyl)methyl]-5-phenyl-4-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESNc1cc(O)c(Cn2nc(-c3ccccc3)n(C(F)(F)F)c2=O)cc1Cl
InChIInChI=1S/C16H12ClF3N4O2/c17-11-6-10(13(25)7-12(11)21)8-23-15(26)24(16(18,19)20)14(22-23)9-4-2-1-3-5-9/h1-7,25H,8,21H2
InChIKeyPCWPRHBMLDJLTO-UHFFFAOYSA-N
MW384.75 g/mol
LogP3.18
Rot. Bonds3

About 2-[(4-amino-5-chloro-2-hydroxyphenyl)methyl]-5-phenyl-4-(trifluoromethyl)-1,2,4-triazol-3-one

2-[(4-amino-5-chloro-2-hydroxyphenyl)methyl]-5-phenyl-4-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 67571216) has the molecular formula C16H12ClF3N4O2 and a molecular weight of 384.75 g/mol. Its IUPAC name is 2-[(4-amino-5-chloro-2-hydroxyphenyl)methyl]-5-phenyl-4-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(4-amino-5-chloro-2-hydroxyphenyl)methyl]-5-phenyl-4-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID67571216
Molecular FormulaC16H12ClF3N4O2
Molecular Weight384.75 g/mol
Exact Mass384.06
IUPAC Name2-[(4-amino-5-chloro-2-hydroxyphenyl)methyl]-5-phenyl-4-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESNc1cc(O)c(Cn2nc(-c3ccccc3)n(C(F)(F)F)c2=O)cc1Cl
InChIInChI=1S/C16H12ClF3N4O2/c17-11-6-10(13(25)7-12(11)21)8-23-15(26)24(16(18,19)20)14(22-23)9-4-2-1-3-5-9/h1-7,25H,8,21H2
InChIKeyPCWPRHBMLDJLTO-UHFFFAOYSA-N
XLogP3.18
TPSA86.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.75
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-chloro-2-hydroxyphenyl)methyl]-5-phenyl-4-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[(4-amino-5-chloro-2-hydroxyphenyl)methyl]-5-phenyl-4-(trifluoromethyl)-1,2,4-triazol-3-one (CID 67571216) is 2-[(4-amino-5-chloro-2-hydroxyphenyl)methyl]-5-phenyl-4-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(4-amino-5-chloro-2-hydroxyphenyl)methyl]-5-phenyl-4-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(4-amino-5-chloro-2-hydroxyphenyl)methyl]-5-phenyl-4-(trifluoromethyl)-1,2,4-triazol-3-one is Nc1cc(O)c(Cn2nc(-c3ccccc3)n(C(F)(F)F)c2=O)cc1Cl.
What is the InChIKey of 2-[(4-amino-5-chloro-2-hydroxyphenyl)methyl]-5-phenyl-4-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is PCWPRHBMLDJLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N4O2/c17-11-6-10(13(25)7-12(11)21)8-23-15(26)24(16(18,19)20)14(22-23)9-4-2-1-3-5-9/h1-7,25H,8,21H2.
What are the key properties of 2-[(4-amino-5-chloro-2-hydroxyphenyl)methyl]-5-phenyl-4-(trifluoromethyl)-1,2,4-triazol-3-one?
2-[(4-amino-5-chloro-2-hydroxyphenyl)methyl]-5-phenyl-4-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 384.75 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-chloro-2-hydroxyphenyl)methyl]-5-phenyl-4-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 67571216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).