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

C15H9ClF3N3O2 — CID 11024679

IUPAC4-(2-chloro-5-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2ccc(C(F)(F)F)cc2)n1-c1cc(O)ccc1Cl
InChIInChI=1S/C15H9ClF3N3O2/c16-11-6-5-10(23)7-12(11)22-13(20-21-14(22)24)8-1-3-9(4-2-8)15(17,18)19/h1-7,23H,(H,21,24)
InChIKeySWFBEHSNYHTQFX-UHFFFAOYSA-N
MW355.70 g/mol
LogP3.61
Rot. Bonds2

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

4-(2-chloro-5-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 11024679) has the molecular formula C15H9ClF3N3O2 and a molecular weight of 355.70 g/mol. Its IUPAC name is 4-(2-chloro-5-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2-chloro-5-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID11024679
Molecular FormulaC15H9ClF3N3O2
Molecular Weight355.70 g/mol
Exact Mass355.03
IUPAC Name4-(2-chloro-5-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2ccc(C(F)(F)F)cc2)n1-c1cc(O)ccc1Cl
InChIInChI=1S/C15H9ClF3N3O2/c16-11-6-5-10(23)7-12(11)22-13(20-21-14(22)24)8-1-3-9(4-2-8)15(17,18)19/h1-7,23H,(H,21,24)
InChIKeySWFBEHSNYHTQFX-UHFFFAOYSA-N
XLogP3.61
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.70
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2-chloro-5-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one (CID 11024679) is 4-(2-chloro-5-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2-chloro-5-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2-chloro-5-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one is O=c1[nH]nc(-c2ccc(C(F)(F)F)cc2)n1-c1cc(O)ccc1Cl.
What is the InChIKey of 4-(2-chloro-5-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is SWFBEHSNYHTQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3N3O2/c16-11-6-5-10(23)7-12(11)22-13(20-21-14(22)24)8-1-3-9(4-2-8)15(17,18)19/h1-7,23H,(H,21,24).
What are the key properties of 4-(2-chloro-5-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
4-(2-chloro-5-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 355.70 g/mol, XLogP of 3.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 11024679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).