5-(3-chloro-4-fluorophenyl)-6-thia-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

C14H9ClFN3OS — CID 162515677

IUPAC5-(3-chloro-4-fluorophenyl)-6-thia-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESO=c1c2nc(-c3ccc(F)c(Cl)c3)sc2nc2n1CCC2
InChIInChI=1S/C14H9ClFN3OS/c15-8-6-7(3-4-9(8)16)12-18-11-13(21-12)17-10-2-1-5-19(10)14(11)20/h3-4,6H,1-2,5H2
InChIKeyOLEAAPUHFWKJOJ-UHFFFAOYSA-N
MW321.76 g/mol
LogP3.26
Rot. Bonds1

About 5-(3-chloro-4-fluorophenyl)-6-thia-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

5-(3-chloro-4-fluorophenyl)-6-thia-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 162515677) has the molecular formula C14H9ClFN3OS and a molecular weight of 321.76 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-6-thia-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)-6-thia-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
PubChem CID162515677
Molecular FormulaC14H9ClFN3OS
Molecular Weight321.76 g/mol
Exact Mass321.01
IUPAC Name5-(3-chloro-4-fluorophenyl)-6-thia-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESO=c1c2nc(-c3ccc(F)c(Cl)c3)sc2nc2n1CCC2
InChIInChI=1S/C14H9ClFN3OS/c15-8-6-7(3-4-9(8)16)12-18-11-13(21-12)17-10-2-1-5-19(10)14(11)20/h3-4,6H,1-2,5H2
InChIKeyOLEAAPUHFWKJOJ-UHFFFAOYSA-N
XLogP3.26
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(3-chloro-4-fluorophenyl)-6-thia-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-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-(4-fluorophenyl)-5-methyl-thiazolo[5,4-d]pyrimidin-7(6H)-one
CID 66757824
2-(4-chlorophenyl)-5-methyl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 118733028
2-(3-chlorophenyl)-5-methyl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 118733034
2-(3-fluorophenyl)-5-methyl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 118733035
AChE-IN-69
CID 162515719
US10065972, Example 11
CID 124153824
5-(4-chloro-2,5-difluorophenyl)-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 57753081
2-(3-chloro-4-fluorophenyl)-N-[2-(diethylamino)ethyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 59338384
5-amino-N-[1-(4-aminoazepan-1-yl)-3-imino-1-methyliminopropan-2-yl]-2-(5-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 123992969
6-Methyl-2-methylsulfanyl-5-(2,4,6-trifluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 124152865
5-(2,6-Difluorophenyl)-6-methyl-2-methylsulfanyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 124153381
N-[(2-chlorophenyl)methyl]-2-[7-oxo-6-propan-2-yl-5-(trifluoromethyl)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]pyrrolidine-1-carboxamide
CID 124153827

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluorophenyl)-6-thia-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)-6-thia-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 162515677) is 5-(3-chloro-4-fluorophenyl)-6-thia-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)-6-thia-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-6-thia-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is O=c1c2nc(-c3ccc(F)c(Cl)c3)sc2nc2n1CCC2.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)-6-thia-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The InChIKey is OLEAAPUHFWKJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFN3OS/c15-8-6-7(3-4-9(8)16)12-18-11-13(21-12)17-10-2-1-5-19(10)14(11)20/h3-4,6H,1-2,5H2.
What are the key properties of 5-(3-chloro-4-fluorophenyl)-6-thia-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
5-(3-chloro-4-fluorophenyl)-6-thia-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one has a molecular weight of 321.76 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluorophenyl)-6-thia-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 162515677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).