3-[4-amino-3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid

C14H13ClFN5O4S — CID 7590498

IUPAC3-[4-amino-3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid
SMILESNn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc(CCC(=O)O)c1=O
InChIInChI=1S/C14H13ClFN5O4S/c15-8-5-7(1-2-9(8)16)18-11(22)6-26-14-20-19-10(3-4-12(23)24)13(25)21(14)17/h1-2,5H,3-4,6,17H2,(H,18,22)(H,23,24)
InChIKeyNHFCZDJSASSGKC-UHFFFAOYSA-N
MW401.81 g/mol
LogP0.89
Rot. Bonds7

About 3-[4-amino-3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid

3-[4-amino-3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid (PubChem CID 7590498) has the molecular formula C14H13ClFN5O4S and a molecular weight of 401.81 g/mol. Its IUPAC name is 3-[4-amino-3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-amino-3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid
PubChem CID7590498
Molecular FormulaC14H13ClFN5O4S
Molecular Weight401.81 g/mol
Exact Mass401.04
IUPAC Name3-[4-amino-3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid
SMILESNn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc(CCC(=O)O)c1=O
InChIInChI=1S/C14H13ClFN5O4S/c15-8-5-7(1-2-9(8)16)18-11(22)6-26-14-20-19-10(3-4-12(23)24)13(25)21(14)17/h1-2,5H,3-4,6,17H2,(H,18,22)(H,23,24)
InChIKeyNHFCZDJSASSGKC-UHFFFAOYSA-N
XLogP0.89
TPSA140.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.81
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[4-amino-3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid with MolForge

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Related Compounds

3-[4-amino-3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid
CID 7590496
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 7388092
3-[4-amino-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate
CID 7590476
3-[4-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid
CID 7387851
2-[[4-amino-6-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 16803475
3-[4-amino-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate
CID 7387833
N-(3-chloro-4-fluorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 4575267
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 671584
2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 16803474
3-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 55385662
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 3692040
2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylacetic acid
CID 710279

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid?
The IUPAC name of 3-[4-amino-3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid (CID 7590498) is 3-[4-amino-3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[4-amino-3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[4-amino-3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid is Nn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc(CCC(=O)O)c1=O.
What is the InChIKey of 3-[4-amino-3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid?
The InChIKey is NHFCZDJSASSGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN5O4S/c15-8-5-7(1-2-9(8)16)18-11(22)6-26-14-20-19-10(3-4-12(23)24)13(25)21(14)17/h1-2,5H,3-4,6,17H2,(H,18,22)(H,23,24).
What are the key properties of 3-[4-amino-3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid?
3-[4-amino-3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid has a molecular weight of 401.81 g/mol, XLogP of 0.89, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid is sourced from PubChem (CID 7590498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).