6-chloro-2-phenyl-5-[[5-(trifluoromethyl)thiophen-3-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C17H10ClF3N4O2S — CID 58447986

IUPAC6-chloro-2-phenyl-5-[[5-(trifluoromethyl)thiophen-3-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1c(Cl)c(COc2csc(C(F)(F)F)c2)nc2nc(-c3ccccc3)[nH]n12
InChIInChI=1S/C17H10ClF3N4O2S/c18-13-11(7-27-10-6-12(28-8-10)17(19,20)21)22-16-23-14(24-25(16)15(13)26)9-4-2-1-3-5-9/h1-6,8H,7H2,(H,22,23,24)
InChIKeyIUHMZKSJKSQWKQ-UHFFFAOYSA-N
MW426.81 g/mol
LogP4.40
Rot. Bonds4

About 6-chloro-2-phenyl-5-[[5-(trifluoromethyl)thiophen-3-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

6-chloro-2-phenyl-5-[[5-(trifluoromethyl)thiophen-3-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 58447986) has the molecular formula C17H10ClF3N4O2S and a molecular weight of 426.81 g/mol. Its IUPAC name is 6-chloro-2-phenyl-5-[[5-(trifluoromethyl)thiophen-3-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-chloro-2-phenyl-5-[[5-(trifluoromethyl)thiophen-3-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID58447986
Molecular FormulaC17H10ClF3N4O2S
Molecular Weight426.81 g/mol
Exact Mass426.02
IUPAC Name6-chloro-2-phenyl-5-[[5-(trifluoromethyl)thiophen-3-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1c(Cl)c(COc2csc(C(F)(F)F)c2)nc2nc(-c3ccccc3)[nH]n12
InChIInChI=1S/C17H10ClF3N4O2S/c18-13-11(7-27-10-6-12(28-8-10)17(19,20)21)22-16-23-14(24-25(16)15(13)26)9-4-2-1-3-5-9/h1-6,8H,7H2,(H,22,23,24)
InChIKeyIUHMZKSJKSQWKQ-UHFFFAOYSA-N
XLogP4.40
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.81
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-chloro-2-phenyl-5-[[5-(trifluoromethyl)thiophen-3-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-phenyl-5-[[5-(trifluoromethyl)thiophen-3-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448282
6-chloro-5-[[2-(4-cyclopropylbutanoyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58447960
6-chloro-5-[[2-[3-[1-(hydroxymethyl)cyclobutyl]propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448302
5-[(4-tert-butyl-2-chlorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448326
5-[(2-ethyl-6-methylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448010
2-phenyl-5-(propan-2-yloxymethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 123839776
2-(5-methyl-7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid
CID 53214297
2-phenyl-5-[[6-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 91362366
5-[(2-fluoro-3-pyridinyl)methoxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 51352642
5-phenyl-2-[[5-(trifluoromethyl)thiophen-3-yl]methyl]pyridazin-3-one
CID 166336910
3-(4-phenylthiophen-2-yl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 70221241
2-phenyl-5-[[(1S)-1-phenylbutoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 51352578

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-phenyl-5-[[5-(trifluoromethyl)thiophen-3-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-chloro-2-phenyl-5-[[5-(trifluoromethyl)thiophen-3-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 58447986) is 6-chloro-2-phenyl-5-[[5-(trifluoromethyl)thiophen-3-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-chloro-2-phenyl-5-[[5-(trifluoromethyl)thiophen-3-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-chloro-2-phenyl-5-[[5-(trifluoromethyl)thiophen-3-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1c(Cl)c(COc2csc(C(F)(F)F)c2)nc2nc(-c3ccccc3)[nH]n12.
What is the InChIKey of 6-chloro-2-phenyl-5-[[5-(trifluoromethyl)thiophen-3-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is IUHMZKSJKSQWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3N4O2S/c18-13-11(7-27-10-6-12(28-8-10)17(19,20)21)22-16-23-14(24-25(16)15(13)26)9-4-2-1-3-5-9/h1-6,8H,7H2,(H,22,23,24).
What are the key properties of 6-chloro-2-phenyl-5-[[5-(trifluoromethyl)thiophen-3-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-chloro-2-phenyl-5-[[5-(trifluoromethyl)thiophen-3-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 426.81 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-phenyl-5-[[5-(trifluoromethyl)thiophen-3-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 58447986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).