7-chloro-2-[(3-fluorophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one

C14H9ClFN3OS — CID 7259458

IUPAC7-chloro-2-[(3-fluorophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one
SMILESO=c1nc(SCc2cccc(F)c2)nc2ccc(Cl)cn12
InChIInChI=1S/C14H9ClFN3OS/c15-10-4-5-12-17-13(18-14(20)19(12)7-10)21-8-9-2-1-3-11(16)6-9/h1-7H,8H2
InChIKeyMTTCSOZHGMGLEK-UHFFFAOYSA-N
MW321.76 g/mol
LogP3.17
Rot. Bonds3

About 7-chloro-2-[(3-fluorophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one

7-chloro-2-[(3-fluorophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one (PubChem CID 7259458) has the molecular formula C14H9ClFN3OS and a molecular weight of 321.76 g/mol. Its IUPAC name is 7-chloro-2-[(3-fluorophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name7-chloro-2-[(3-fluorophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one
PubChem CID7259458
Molecular FormulaC14H9ClFN3OS
Molecular Weight321.76 g/mol
Exact Mass321.01
IUPAC Name7-chloro-2-[(3-fluorophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one
SMILESO=c1nc(SCc2cccc(F)c2)nc2ccc(Cl)cn12
InChIInChI=1S/C14H9ClFN3OS/c15-10-4-5-12-17-13(18-14(20)19(12)7-10)21-8-9-2-1-3-11(16)6-9/h1-7H,8H2
InChIKeyMTTCSOZHGMGLEK-UHFFFAOYSA-N
XLogP3.17
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(3-fluorophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 7-chloro-2-[(3-fluorophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one (CID 7259458) is 7-chloro-2-[(3-fluorophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 7-chloro-2-[(3-fluorophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 7-chloro-2-[(3-fluorophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one is O=c1nc(SCc2cccc(F)c2)nc2ccc(Cl)cn12.
What is the InChIKey of 7-chloro-2-[(3-fluorophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one?
The InChIKey is MTTCSOZHGMGLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFN3OS/c15-10-4-5-12-17-13(18-14(20)19(12)7-10)21-8-9-2-1-3-11(16)6-9/h1-7H,8H2.
What are the key properties of 7-chloro-2-[(3-fluorophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one?
7-chloro-2-[(3-fluorophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one has a molecular weight of 321.76 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(3-fluorophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 7259458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).