6-[(2-chlorophenyl)methyl]-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one

C10H10ClN3OS — CID 141443718

IUPAC6-[(2-chlorophenyl)methyl]-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one
SMILESO=C1NC(S)NN=C1Cc1ccccc1Cl
InChIInChI=1S/C10H10ClN3OS/c11-7-4-2-1-3-6(7)5-8-9(15)12-10(16)14-13-8/h1-4,10,14,16H,5H2,(H,12,15)
InChIKeyVLSMHNSUSZFEFK-UHFFFAOYSA-N
MW255.73 g/mol
LogP1.17
Rot. Bonds2

About 6-[(2-chlorophenyl)methyl]-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one

6-[(2-chlorophenyl)methyl]-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one (PubChem CID 141443718) has the molecular formula C10H10ClN3OS and a molecular weight of 255.73 g/mol. Its IUPAC name is 6-[(2-chlorophenyl)methyl]-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(2-chlorophenyl)methyl]-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one
PubChem CID141443718
Molecular FormulaC10H10ClN3OS
Molecular Weight255.73 g/mol
Exact Mass255.02
IUPAC Name6-[(2-chlorophenyl)methyl]-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one
SMILESO=C1NC(S)NN=C1Cc1ccccc1Cl
InChIInChI=1S/C10H10ClN3OS/c11-7-4-2-1-3-6(7)5-8-9(15)12-10(16)14-13-8/h1-4,10,14,16H,5H2,(H,12,15)
InChIKeyVLSMHNSUSZFEFK-UHFFFAOYSA-N
XLogP1.17
TPSA53.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.73
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-chlorophenyl)methyl]-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(2-chlorophenyl)methyl]-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one (CID 141443718) is 6-[(2-chlorophenyl)methyl]-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(2-chlorophenyl)methyl]-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(2-chlorophenyl)methyl]-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one is O=C1NC(S)NN=C1Cc1ccccc1Cl.
What is the InChIKey of 6-[(2-chlorophenyl)methyl]-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one?
The InChIKey is VLSMHNSUSZFEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3OS/c11-7-4-2-1-3-6(7)5-8-9(15)12-10(16)14-13-8/h1-4,10,14,16H,5H2,(H,12,15).
What are the key properties of 6-[(2-chlorophenyl)methyl]-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one?
6-[(2-chlorophenyl)methyl]-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one has a molecular weight of 255.73 g/mol, XLogP of 1.17, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chlorophenyl)methyl]-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 141443718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).