3-[3-[(3-chlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid

C13H12ClN3O3S — CID 135686476

IUPAC3-[3-[(3-chlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESO=C(O)CCc1nnc(SCc2cccc(Cl)c2)[nH]c1=O
InChIInChI=1S/C13H12ClN3O3S/c14-9-3-1-2-8(6-9)7-21-13-15-12(20)10(16-17-13)4-5-11(18)19/h1-3,6H,4-5,7H2,(H,18,19)(H,15,17,20)
InChIKeyDVAGWPMLXTYAQW-UHFFFAOYSA-N
MW325.78 g/mol
LogP2.13
Rot. Bonds6

About 3-[3-[(3-chlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid

3-[3-[(3-chlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid (PubChem CID 135686476) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is 3-[3-[(3-chlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(3-chlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
PubChem CID135686476
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Name3-[3-[(3-chlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESO=C(O)CCc1nnc(SCc2cccc(Cl)c2)[nH]c1=O
InChIInChI=1S/C13H12ClN3O3S/c14-9-3-1-2-8(6-9)7-21-13-15-12(20)10(16-17-13)4-5-11(18)19/h1-3,6H,4-5,7H2,(H,18,19)(H,15,17,20)
InChIKeyDVAGWPMLXTYAQW-UHFFFAOYSA-N
XLogP2.13
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-((4-Chlorobenzyl)thio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid
CID 135634779
3-[4-amino-3-[(2-chlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic Acid
CID 7387842
3-{3-[(3-Methylbenzyl)sulfanyl]-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl}propanoic acid
CID 135634780
3-(3-((2-Chlorobenzyl)thio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid
CID 135686462
3-{3-[(2,4-Dichlorobenzyl)sulfanyl]-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl}propanoic acid
CID 135686468
3-(3-((4-Fluorobenzyl)thio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid
CID 135686473
3-[3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
CID 135686472
3-(3-((4-Methylbenzyl)thio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid
CID 135686464
3-{4-Amino-3-[(3-chlorobenzyl)sulfanyl]-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl}propanoic acid
CID 5298515
3-[4-Amino-3-[(3-chlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate
CID 7335471
3-[4-Amino-3-[(2-chlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate
CID 7387841
3-[4-Amino-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate
CID 7387847

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-chlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The IUPAC name of 3-[3-[(3-chlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid (CID 135686476) is 3-[3-[(3-chlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(3-chlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[3-[(3-chlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid is O=C(O)CCc1nnc(SCc2cccc(Cl)c2)[nH]c1=O.
What is the InChIKey of 3-[3-[(3-chlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The InChIKey is DVAGWPMLXTYAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c14-9-3-1-2-8(6-9)7-21-13-15-12(20)10(16-17-13)4-5-11(18)19/h1-3,6H,4-5,7H2,(H,18,19)(H,15,17,20).
What are the key properties of 3-[3-[(3-chlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
3-[3-[(3-chlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid has a molecular weight of 325.78 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-chlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid is sourced from PubChem (CID 135686476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).