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

C13H12Cl2N4O3S — CID 7387851

IUPAC3-[4-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid
SMILESNn1c(SCc2ccc(Cl)c(Cl)c2)nnc(CCC(=O)O)c1=O
InChIInChI=1S/C13H12Cl2N4O3S/c14-8-2-1-7(5-9(8)15)6-23-13-18-17-10(3-4-11(20)21)12(22)19(13)16/h1-2,5H,3-4,6,16H2,(H,20,21)
InChIKeyVRZUNFUBBLJDMG-UHFFFAOYSA-N
MW375.24 g/mol
LogP1.97
Rot. Bonds6

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

3-[4-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid (PubChem CID 7387851) has the molecular formula C13H12Cl2N4O3S and a molecular weight of 375.24 g/mol. Its IUPAC name is 3-[4-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid
PubChem CID7387851
Molecular FormulaC13H12Cl2N4O3S
Molecular Weight375.24 g/mol
Exact Mass374.00
IUPAC Name3-[4-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid
SMILESNn1c(SCc2ccc(Cl)c(Cl)c2)nnc(CCC(=O)O)c1=O
InChIInChI=1S/C13H12Cl2N4O3S/c14-8-2-1-7(5-9(8)15)6-23-13-18-17-10(3-4-11(20)21)12(22)19(13)16/h1-2,5H,3-4,6,16H2,(H,20,21)
InChIKeyVRZUNFUBBLJDMG-UHFFFAOYSA-N
XLogP1.97
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid with MolForge

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Related Compounds

3-[4-amino-3-[(3-methylphenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid
CID 7387856
3-[4-amino-3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid
CID 7590498
4-amino-6-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 7590546
3-[4-amino-3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid
CID 7590496
4-amino-6-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 7590557
3-[4-amino-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate
CID 7387833
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-4-propan-2-yl-1,2,4-triazole
CID 19716025
2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 16803474
3-[4-amino-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate
CID 7590476
2-[[4-amino-6-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 16803475
6-(3,4-dichlorophenyl)hexanoic acid
CID 43446941
2-chloro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid
CID 23502600

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid?
The IUPAC name of 3-[4-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid (CID 7387851) is 3-[4-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[4-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[4-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid is Nn1c(SCc2ccc(Cl)c(Cl)c2)nnc(CCC(=O)O)c1=O.
What is the InChIKey of 3-[4-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid?
The InChIKey is VRZUNFUBBLJDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4O3S/c14-8-2-1-7(5-9(8)15)6-23-13-18-17-10(3-4-11(20)21)12(22)19(13)16/h1-2,5H,3-4,6,16H2,(H,20,21).
What are the key properties of 3-[4-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid?
3-[4-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid has a molecular weight of 375.24 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid is sourced from PubChem (CID 7387851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).