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

C10H8ClN3OS — CID 88720891

IUPAC1-[(3-chlorophenyl)methylsulfanyl]-1,3,5-triazin-2-one
SMILESO=c1ncncn1SCc1cccc(Cl)c1
InChIInChI=1S/C10H8ClN3OS/c11-9-3-1-2-8(4-9)5-16-14-7-12-6-13-10(14)15/h1-4,6-7H,5H2
InChIKeyYNHOYPYTPUSHAX-UHFFFAOYSA-N
MW253.71 g/mol
LogP1.99
Rot. Bonds3

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

1-[(3-chlorophenyl)methylsulfanyl]-1,3,5-triazin-2-one (PubChem CID 88720891) has the molecular formula C10H8ClN3OS and a molecular weight of 253.71 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methylsulfanyl]-1,3,5-triazin-2-one.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methylsulfanyl]-1,3,5-triazin-2-one
PubChem CID88720891
Molecular FormulaC10H8ClN3OS
Molecular Weight253.71 g/mol
Exact Mass253.01
IUPAC Name1-[(3-chlorophenyl)methylsulfanyl]-1,3,5-triazin-2-one
SMILESO=c1ncncn1SCc1cccc(Cl)c1
InChIInChI=1S/C10H8ClN3OS/c11-9-3-1-2-8(4-9)5-16-14-7-12-6-13-10(14)15/h1-4,6-7H,5H2
InChIKeyYNHOYPYTPUSHAX-UHFFFAOYSA-N
XLogP1.99
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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2-[(3-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
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2-[(3-chlorophenyl)methylsulfanyl]-N',N'-dimethylacetohydrazide
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2-[(3-chlorophenyl)methyl]pyrrolo[3,4-c]pyridine-1,3-dione
CID 3551764
lithium (3-chlorophenyl)methylazanide
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5-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazole
CID 143886123
7-[(3-chlorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 69329064
(3-chlorophenyl)methanesulfonyl chloride
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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methylsulfanyl]-1,3,5-triazin-2-one?
The IUPAC name of 1-[(3-chlorophenyl)methylsulfanyl]-1,3,5-triazin-2-one (CID 88720891) is 1-[(3-chlorophenyl)methylsulfanyl]-1,3,5-triazin-2-one.
What is the SMILES notation for 1-[(3-chlorophenyl)methylsulfanyl]-1,3,5-triazin-2-one?
The canonical SMILES for 1-[(3-chlorophenyl)methylsulfanyl]-1,3,5-triazin-2-one is O=c1ncncn1SCc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methylsulfanyl]-1,3,5-triazin-2-one?
The InChIKey is YNHOYPYTPUSHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3OS/c11-9-3-1-2-8(4-9)5-16-14-7-12-6-13-10(14)15/h1-4,6-7H,5H2.
What are the key properties of 1-[(3-chlorophenyl)methylsulfanyl]-1,3,5-triazin-2-one?
1-[(3-chlorophenyl)methylsulfanyl]-1,3,5-triazin-2-one has a molecular weight of 253.71 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methylsulfanyl]-1,3,5-triazin-2-one is sourced from PubChem (CID 88720891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).