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

C13H11Cl2N4O3S- — CID 7387847

IUPAC3-[4-amino-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate
SMILESNn1c(SCc2ccc(Cl)cc2Cl)nnc(CCC(=O)[O-])c1=O
InChIInChI=1S/C13H12Cl2N4O3S/c14-8-2-1-7(9(15)5-8)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)/p-1
InChIKeyCOZSBOSLBCSVIB-UHFFFAOYSA-M
MW374.23 g/mol
LogP0.63
Rot. Bonds6

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

3-[4-amino-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate (PubChem CID 7387847) has the molecular formula C13H11Cl2N4O3S- and a molecular weight of 374.23 g/mol. Its IUPAC name is 3-[4-amino-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate.

Molecular Properties

Compound Name3-[4-amino-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate
PubChem CID7387847
Molecular FormulaC13H11Cl2N4O3S-
Molecular Weight374.23 g/mol
Exact Mass372.99
IUPAC Name3-[4-amino-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate
SMILESNn1c(SCc2ccc(Cl)cc2Cl)nnc(CCC(=O)[O-])c1=O
InChIInChI=1S/C13H12Cl2N4O3S/c14-8-2-1-7(9(15)5-8)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)/p-1
InChIKeyCOZSBOSLBCSVIB-UHFFFAOYSA-M
XLogP0.63
TPSA113.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate?
The IUPAC name of 3-[4-amino-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate (CID 7387847) is 3-[4-amino-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate.
What is the SMILES notation for 3-[4-amino-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate?
The canonical SMILES for 3-[4-amino-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate is Nn1c(SCc2ccc(Cl)cc2Cl)nnc(CCC(=O)[O-])c1=O.
What is the InChIKey of 3-[4-amino-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate?
The InChIKey is COZSBOSLBCSVIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12Cl2N4O3S/c14-8-2-1-7(9(15)5-8)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)/p-1.
What are the key properties of 3-[4-amino-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate?
3-[4-amino-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate has a molecular weight of 374.23 g/mol, XLogP of 0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate is sourced from PubChem (CID 7387847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).