2-bromo-5-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]benzoic acid

C14H15BrN4O2 — CID 105362170

IUPAC2-bromo-5-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]benzoic acid
SMILESCCc1nnc(Nc2ccc(Br)c(C(=O)O)c2)nc1CC
InChIInChI=1S/C14H15BrN4O2/c1-3-11-12(4-2)18-19-14(17-11)16-8-5-6-10(15)9(7-8)13(20)21/h5-7H,3-4H2,1-2H3,(H,20,21)(H,16,17,19)
InChIKeyMGSCXSLCKAJAEV-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.20
Rot. Bonds5

About 2-bromo-5-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]benzoic acid

2-bromo-5-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]benzoic acid (PubChem CID 105362170) has the molecular formula C14H15BrN4O2 and a molecular weight of 351.20 g/mol. Its IUPAC name is 2-bromo-5-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]benzoic acid
PubChem CID105362170
Molecular FormulaC14H15BrN4O2
Molecular Weight351.20 g/mol
Exact Mass350.04
IUPAC Name2-bromo-5-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]benzoic acid
SMILESCCc1nnc(Nc2ccc(Br)c(C(=O)O)c2)nc1CC
InChIInChI=1S/C14H15BrN4O2/c1-3-11-12(4-2)18-19-14(17-11)16-8-5-6-10(15)9(7-8)13(20)21/h5-7H,3-4H2,1-2H3,(H,20,21)(H,16,17,19)
InChIKeyMGSCXSLCKAJAEV-UHFFFAOYSA-N
XLogP3.20
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-5-[(4-propan-2-yloxypyrimidin-2-yl)amino]benzoic acid
CID 115974233
2-bromo-5-[(4-cyanopyrimidin-2-yl)amino]benzoic acid
CID 107543129
2-bromo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
CID 115296111
2-bromo-5-[(3-cyano-6-methyl-2-pyridinyl)amino]benzoic acid
CID 115296132
2-bromo-5-(dimethylcarbamoylamino)benzoic acid
CID 115295927
2-bromo-5-[(2-ethylbenzoyl)amino]benzoic acid
CID 115295759
2-bromo-5-(pentanoylamino)benzoic acid
CID 115295715
2-bromo-5-(propylcarbamoylamino)benzoic acid
CID 115295944
2-bromo-5-[(2-hydroxy-3-methylbenzoyl)amino]benzoic acid
CID 115295582
2-bromo-5-[(5-carbamoyl-2-pyridinyl)amino]benzoic acid
CID 115296105
2-bromo-5-[4-(trifluoromethyl)anilino]benzoic acid
CID 115296056
5-[(5,6-diamino-1,2,4-triazin-3-yl)amino]-2-hydroxybenzoic acid
CID 2722141

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]benzoic acid?
The IUPAC name of 2-bromo-5-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]benzoic acid (CID 105362170) is 2-bromo-5-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]benzoic acid.
What is the SMILES notation for 2-bromo-5-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]benzoic acid?
The canonical SMILES for 2-bromo-5-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]benzoic acid is CCc1nnc(Nc2ccc(Br)c(C(=O)O)c2)nc1CC.
What is the InChIKey of 2-bromo-5-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]benzoic acid?
The InChIKey is MGSCXSLCKAJAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O2/c1-3-11-12(4-2)18-19-14(17-11)16-8-5-6-10(15)9(7-8)13(20)21/h5-7H,3-4H2,1-2H3,(H,20,21)(H,16,17,19).
What are the key properties of 2-bromo-5-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]benzoic acid?
2-bromo-5-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]benzoic acid has a molecular weight of 351.20 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]benzoic acid is sourced from PubChem (CID 105362170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).