2-[4-chloro-2-fluoro-5-(4-hydroxyphenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one

C16H11ClF3N3O3 — CID 19912225

IUPAC2-[4-chloro-2-fluoro-5-(4-hydroxyphenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2cc(Oc3ccc(O)cc3)c(Cl)cc2F)c(=O)n1C(F)F
InChIInChI=1S/C16H11ClF3N3O3/c1-8-21-23(16(25)22(8)15(19)20)13-7-14(11(17)6-12(13)18)26-10-4-2-9(24)3-5-10/h2-7,15,24H,1H3
InChIKeyHGVFXJOVFKVEDC-UHFFFAOYSA-N
MW385.73 g/mol
LogP4.03
Rot. Bonds4

About 2-[4-chloro-2-fluoro-5-(4-hydroxyphenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one

2-[4-chloro-2-fluoro-5-(4-hydroxyphenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 19912225) has the molecular formula C16H11ClF3N3O3 and a molecular weight of 385.73 g/mol. Its IUPAC name is 2-[4-chloro-2-fluoro-5-(4-hydroxyphenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[4-chloro-2-fluoro-5-(4-hydroxyphenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID19912225
Molecular FormulaC16H11ClF3N3O3
Molecular Weight385.73 g/mol
Exact Mass385.04
IUPAC Name2-[4-chloro-2-fluoro-5-(4-hydroxyphenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2cc(Oc3ccc(O)cc3)c(Cl)cc2F)c(=O)n1C(F)F
InChIInChI=1S/C16H11ClF3N3O3/c1-8-21-23(16(25)22(8)15(19)20)13-7-14(11(17)6-12(13)18)26-10-4-2-9(24)3-5-10/h2-7,15,24H,1H3
InChIKeyHGVFXJOVFKVEDC-UHFFFAOYSA-N
XLogP4.03
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.73
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-fluoro-5-(4-hydroxyphenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[4-chloro-2-fluoro-5-(4-hydroxyphenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (CID 19912225) is 2-[4-chloro-2-fluoro-5-(4-hydroxyphenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[4-chloro-2-fluoro-5-(4-hydroxyphenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[4-chloro-2-fluoro-5-(4-hydroxyphenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is Cc1nn(-c2cc(Oc3ccc(O)cc3)c(Cl)cc2F)c(=O)n1C(F)F.
What is the InChIKey of 2-[4-chloro-2-fluoro-5-(4-hydroxyphenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is HGVFXJOVFKVEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O3/c1-8-21-23(16(25)22(8)15(19)20)13-7-14(11(17)6-12(13)18)26-10-4-2-9(24)3-5-10/h2-7,15,24H,1H3.
What are the key properties of 2-[4-chloro-2-fluoro-5-(4-hydroxyphenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
2-[4-chloro-2-fluoro-5-(4-hydroxyphenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 385.73 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-fluoro-5-(4-hydroxyphenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 19912225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).