3-bromo-2-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid

C11H8BrN5O3 — CID 114388639

IUPAC3-bromo-2-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1nccnn1)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C11H8BrN5O3/c12-7-3-1-2-6(9(18)19)8(7)15-11(20)16-10-13-4-5-14-17-10/h1-5H,(H,18,19)(H2,13,15,16,17,20)
InChIKeyLMGUJKRPGGZOCS-UHFFFAOYSA-N
MW338.12 g/mol
LogP1.98
Rot. Bonds3

About 3-bromo-2-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid

3-bromo-2-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid (PubChem CID 114388639) has the molecular formula C11H8BrN5O3 and a molecular weight of 338.12 g/mol. Its IUPAC name is 3-bromo-2-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-2-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
PubChem CID114388639
Molecular FormulaC11H8BrN5O3
Molecular Weight338.12 g/mol
Exact Mass336.98
IUPAC Name3-bromo-2-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1nccnn1)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C11H8BrN5O3/c12-7-3-1-2-6(9(18)19)8(7)15-11(20)16-10-13-4-5-14-17-10/h1-5H,(H,18,19)(H2,13,15,16,17,20)
InChIKeyLMGUJKRPGGZOCS-UHFFFAOYSA-N
XLogP1.98
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.12
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-2-(pyridin-3-ylcarbamoylamino)benzoic acid
CID 63113086
3-bromo-2-(carbamothioylamino)benzoic acid
CID 169356004
3-bromo-2-[(4-chlorophenyl)carbamoylamino]benzoic acid
CID 63112769
3,5-dichloro-4-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
CID 114388674
3-bromo-2-[(4-fluorophenyl)carbamoylamino]benzoic acid
CID 63112803
2-methyl-6-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
CID 114388690
2-fluoro-6-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
CID 114388573
3-bromo-2-[(3-iodophenyl)carbamoylamino]benzoic acid
CID 63549672
3-bromo-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
CID 114388650
3-bromo-2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]benzoic acid
CID 107147183
3-bromo-2-[(2-pyridin-2-ylacetyl)amino]benzoic acid
CID 63112491
2-[(2,6-dibromophenyl)carbamoyl]pyridine-3-carboxylic acid
CID 107596791

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid?
The IUPAC name of 3-bromo-2-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid (CID 114388639) is 3-bromo-2-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-bromo-2-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-bromo-2-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid is O=C(Nc1nccnn1)Nc1c(Br)cccc1C(=O)O.
What is the InChIKey of 3-bromo-2-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid?
The InChIKey is LMGUJKRPGGZOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN5O3/c12-7-3-1-2-6(9(18)19)8(7)15-11(20)16-10-13-4-5-14-17-10/h1-5H,(H,18,19)(H2,13,15,16,17,20).
What are the key properties of 3-bromo-2-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid?
3-bromo-2-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid has a molecular weight of 338.12 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 114388639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).