3-[(4-chlorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one

C10H8ClN3OS — CID 135518094

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(SCc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C10H8ClN3OS/c11-8-3-1-7(2-4-8)6-16-10-13-9(15)5-12-14-10/h1-5H,6H2,(H,13,14,15)
InChIKeyHYBIHNHILBKUQZ-UHFFFAOYSA-N
MW253.71 g/mol
LogP2.11
Rot. Bonds3

About 3-[(4-chlorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one

3-[(4-chlorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one (PubChem CID 135518094) has the molecular formula C10H8ClN3OS and a molecular weight of 253.71 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
PubChem CID135518094
Molecular FormulaC10H8ClN3OS
Molecular Weight253.71 g/mol
Exact Mass253.01
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(SCc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C10H8ClN3OS/c11-8-3-1-7(2-4-8)6-16-10-13-9(15)5-12-14-10/h1-5H,6H2,(H,13,14,15)
InChIKeyHYBIHNHILBKUQZ-UHFFFAOYSA-N
XLogP2.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one (CID 135518094) is 3-[(4-chlorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one is O=c1cnnc(SCc2ccc(Cl)cc2)[nH]1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The InChIKey is HYBIHNHILBKUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3OS/c11-8-3-1-7(2-4-8)6-16-10-13-9(15)5-12-14-10/h1-5H,6H2,(H,13,14,15).
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
3-[(4-chlorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one has a molecular weight of 253.71 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135518094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).