5-[4-chloro-3-(trifluoromethyl)phenyl]-3H-thieno[2,3-d]triazin-4-one

C12H5ClF3N3OS — CID 129219615

IUPAC5-[4-chloro-3-(trifluoromethyl)phenyl]-3H-thieno[2,3-d]triazin-4-one
SMILESO=c1[nH]nnc2scc(-c3ccc(Cl)c(C(F)(F)F)c3)c12
InChIInChI=1S/C12H5ClF3N3OS/c13-8-2-1-5(3-7(8)12(14,15)16)6-4-21-11-9(6)10(20)17-19-18-11/h1-4H,(H,17,18,20)
InChIKeyLTYLVHIDYFIEJK-UHFFFAOYSA-N
MW331.71 g/mol
LogP3.72
Rot. Bonds1

About 5-[4-chloro-3-(trifluoromethyl)phenyl]-3H-thieno[2,3-d]triazin-4-one

5-[4-chloro-3-(trifluoromethyl)phenyl]-3H-thieno[2,3-d]triazin-4-one (PubChem CID 129219615) has the molecular formula C12H5ClF3N3OS and a molecular weight of 331.71 g/mol. Its IUPAC name is 5-[4-chloro-3-(trifluoromethyl)phenyl]-3H-thieno[2,3-d]triazin-4-one.

Molecular Properties

Compound Name5-[4-chloro-3-(trifluoromethyl)phenyl]-3H-thieno[2,3-d]triazin-4-one
PubChem CID129219615
Molecular FormulaC12H5ClF3N3OS
Molecular Weight331.71 g/mol
Exact Mass330.98
IUPAC Name5-[4-chloro-3-(trifluoromethyl)phenyl]-3H-thieno[2,3-d]triazin-4-one
SMILESO=c1[nH]nnc2scc(-c3ccc(Cl)c(C(F)(F)F)c3)c12
InChIInChI=1S/C12H5ClF3N3OS/c13-8-2-1-5(3-7(8)12(14,15)16)6-4-21-11-9(6)10(20)17-19-18-11/h1-4H,(H,17,18,20)
InChIKeyLTYLVHIDYFIEJK-UHFFFAOYSA-N
XLogP3.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.71
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-(trifluoromethyl)phenyl]-3H-thieno[2,3-d]triazin-4-one?
The IUPAC name of 5-[4-chloro-3-(trifluoromethyl)phenyl]-3H-thieno[2,3-d]triazin-4-one (CID 129219615) is 5-[4-chloro-3-(trifluoromethyl)phenyl]-3H-thieno[2,3-d]triazin-4-one.
What is the SMILES notation for 5-[4-chloro-3-(trifluoromethyl)phenyl]-3H-thieno[2,3-d]triazin-4-one?
The canonical SMILES for 5-[4-chloro-3-(trifluoromethyl)phenyl]-3H-thieno[2,3-d]triazin-4-one is O=c1[nH]nnc2scc(-c3ccc(Cl)c(C(F)(F)F)c3)c12.
What is the InChIKey of 5-[4-chloro-3-(trifluoromethyl)phenyl]-3H-thieno[2,3-d]triazin-4-one?
The InChIKey is LTYLVHIDYFIEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5ClF3N3OS/c13-8-2-1-5(3-7(8)12(14,15)16)6-4-21-11-9(6)10(20)17-19-18-11/h1-4H,(H,17,18,20).
What are the key properties of 5-[4-chloro-3-(trifluoromethyl)phenyl]-3H-thieno[2,3-d]triazin-4-one?
5-[4-chloro-3-(trifluoromethyl)phenyl]-3H-thieno[2,3-d]triazin-4-one has a molecular weight of 331.71 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-(trifluoromethyl)phenyl]-3H-thieno[2,3-d]triazin-4-one is sourced from PubChem (CID 129219615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).