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

C17H13ClF3N3O2 — CID 10894281

IUPAC4-[(5-chloro-2-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(Cl)cc1Cn1c(-c2ccc(C(F)(F)F)cc2)n[nH]c1=O
InChIInChI=1S/C17H13ClF3N3O2/c1-26-14-7-6-13(18)8-11(14)9-24-15(22-23-16(24)25)10-2-4-12(5-3-10)17(19,20)21/h2-8H,9H2,1H3,(H,23,25)
InChIKeyJJWQXENQHLQBNU-UHFFFAOYSA-N
MW383.76 g/mol
LogP3.97
Rot. Bonds4

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

4-[(5-chloro-2-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 10894281) has the molecular formula C17H13ClF3N3O2 and a molecular weight of 383.76 g/mol. Its IUPAC name is 4-[(5-chloro-2-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(5-chloro-2-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID10894281
Molecular FormulaC17H13ClF3N3O2
Molecular Weight383.76 g/mol
Exact Mass383.06
IUPAC Name4-[(5-chloro-2-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(Cl)cc1Cn1c(-c2ccc(C(F)(F)F)cc2)n[nH]c1=O
InChIInChI=1S/C17H13ClF3N3O2/c1-26-14-7-6-13(18)8-11(14)9-24-15(22-23-16(24)25)10-2-4-12(5-3-10)17(19,20)21/h2-8H,9H2,1H3,(H,23,25)
InChIKeyJJWQXENQHLQBNU-UHFFFAOYSA-N
XLogP3.97
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.76
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(5-chloro-2-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one (CID 10894281) is 4-[(5-chloro-2-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(5-chloro-2-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(5-chloro-2-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one is COc1ccc(Cl)cc1Cn1c(-c2ccc(C(F)(F)F)cc2)n[nH]c1=O.
What is the InChIKey of 4-[(5-chloro-2-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is JJWQXENQHLQBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O2/c1-26-14-7-6-13(18)8-11(14)9-24-15(22-23-16(24)25)10-2-4-12(5-3-10)17(19,20)21/h2-8H,9H2,1H3,(H,23,25).
What are the key properties of 4-[(5-chloro-2-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
4-[(5-chloro-2-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 383.76 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 10894281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).