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

C15H9ClF3N3O2 — CID 135542527

IUPAC3-(5-chloro-2-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2cc(Cl)ccc2O)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H9ClF3N3O2/c16-9-3-6-12(23)11(7-9)13-20-21-14(24)22(13)10-4-1-8(2-5-10)15(17,18)19/h1-7,23H,(H,21,24)
InChIKeyQIDPZRGUHWOOQN-UHFFFAOYSA-N
MW355.70 g/mol
LogP3.61
Rot. Bonds2

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

3-(5-chloro-2-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 135542527) has the molecular formula C15H9ClF3N3O2 and a molecular weight of 355.70 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(5-chloro-2-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID135542527
Molecular FormulaC15H9ClF3N3O2
Molecular Weight355.70 g/mol
Exact Mass355.03
IUPAC Name3-(5-chloro-2-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2cc(Cl)ccc2O)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H9ClF3N3O2/c16-9-3-6-12(23)11(7-9)13-20-21-14(24)22(13)10-4-1-8(2-5-10)15(17,18)19/h1-7,23H,(H,21,24)
InChIKeyQIDPZRGUHWOOQN-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 3-(5-chloro-2-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one (CID 135542527) is 3-(5-chloro-2-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(5-chloro-2-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(5-chloro-2-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one is O=c1[nH]nc(-c2cc(Cl)ccc2O)n1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-(5-chloro-2-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is QIDPZRGUHWOOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3N3O2/c16-9-3-6-12(23)11(7-9)13-20-21-14(24)22(13)10-4-1-8(2-5-10)15(17,18)19/h1-7,23H,(H,21,24).
What are the key properties of 3-(5-chloro-2-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
3-(5-chloro-2-hydroxyphenyl)-4-[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 3-(5-chloro-2-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135542527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).