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

C13H13Cl2N5O2 — CID 118166248

IUPAC2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-2-methylpropanoic acid
SMILESCC(C)(Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1)C(=O)O
InChIInChI=1S/C13H13Cl2N5O2/c1-13(2,11(21)22)18-12-17-10(16)9(19-20-12)6-4-3-5-7(14)8(6)15/h3-5H,1-2H3,(H,21,22)(H3,16,17,18,20)
InChIKeySMDHQBYQJQLBTH-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.70
Rot. Bonds4

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

2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-2-methylpropanoic acid (PubChem CID 118166248) has the molecular formula C13H13Cl2N5O2 and a molecular weight of 342.19 g/mol. Its IUPAC name is 2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-2-methylpropanoic acid
PubChem CID118166248
Molecular FormulaC13H13Cl2N5O2
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC Name2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-2-methylpropanoic acid
SMILESCC(C)(Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1)C(=O)O
InChIInChI=1S/C13H13Cl2N5O2/c1-13(2,11(21)22)18-12-17-10(16)9(19-20-12)6-4-3-5-7(14)8(6)15/h3-5H,1-2H3,(H,21,22)(H3,16,17,18,20)
InChIKeySMDHQBYQJQLBTH-UHFFFAOYSA-N
XLogP2.70
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-2-methylpropanoic acid (CID 118166248) is 2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-2-methylpropanoic acid is CC(C)(Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1)C(=O)O.
What is the InChIKey of 2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-2-methylpropanoic acid?
The InChIKey is SMDHQBYQJQLBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N5O2/c1-13(2,11(21)22)18-12-17-10(16)9(19-20-12)6-4-3-5-7(14)8(6)15/h3-5H,1-2H3,(H,21,22)(H3,16,17,18,20).
What are the key properties of 2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-2-methylpropanoic acid?
2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-2-methylpropanoic acid has a molecular weight of 342.19 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 118166248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).