3-bromo-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid

C11H8BrN5O3 — CID 114388650

IUPAC3-bromo-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1cc(Br)cc(C(=O)O)c1)Nc1nccnn1
InChIInChI=1S/C11H8BrN5O3/c12-7-3-6(9(18)19)4-8(5-7)15-11(20)16-10-13-1-2-14-17-10/h1-5H,(H,18,19)(H2,13,15,16,17,20)
InChIKeyKDNBBPAQIUAZIF-UHFFFAOYSA-N
MW338.12 g/mol
LogP1.98
Rot. Bonds3

About 3-bromo-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid

3-bromo-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid (PubChem CID 114388650) has the molecular formula C11H8BrN5O3 and a molecular weight of 338.12 g/mol. Its IUPAC name is 3-bromo-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
PubChem CID114388650
Molecular FormulaC11H8BrN5O3
Molecular Weight338.12 g/mol
Exact Mass336.98
IUPAC Name3-bromo-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1cc(Br)cc(C(=O)O)c1)Nc1nccnn1
InChIInChI=1S/C11H8BrN5O3/c12-7-3-6(9(18)19)4-8(5-7)15-11(20)16-10-13-1-2-14-17-10/h1-5H,(H,18,19)(H2,13,15,16,17,20)
InChIKeyKDNBBPAQIUAZIF-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

Analyze 3-bromo-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-dichloro-4-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
CID 114388674
1-(3-acetylphenyl)-3-(1,2,4-triazin-3-yl)urea
CID 114389178
3-methyl-4-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
CID 114388602
3-bromo-5-[(3,5-dibromobenzoyl)amino]benzoic acid
CID 107971617
3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-5-bromobenzoic acid
CID 106097988
3-bromo-2-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
CID 114388639
3-[(1,2,4-triazin-3-ylcarbamoylamino)methyl]benzoic acid
CID 114388727
3-[4-(1,2,4-triazin-3-ylcarbamoylamino)phenyl]propanoic acid
CID 114388822
2-(1,2,4-triazin-3-ylcarbamoylamino)acetic acid
CID 114388624
3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid
CID 106216302
3-bromo-5-hydrazinylbenzoic acid;hydrochloride
CID 90375905
3-bromo-5-[(5-fluoropyridine-2-carbonyl)amino]benzoic acid
CID 104638360

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid?
The IUPAC name of 3-bromo-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid (CID 114388650) is 3-bromo-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-bromo-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-bromo-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid is O=C(Nc1cc(Br)cc(C(=O)O)c1)Nc1nccnn1.
What is the InChIKey of 3-bromo-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid?
The InChIKey is KDNBBPAQIUAZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN5O3/c12-7-3-6(9(18)19)4-8(5-7)15-11(20)16-10-13-1-2-14-17-10/h1-5H,(H,18,19)(H2,13,15,16,17,20).
What are the key properties of 3-bromo-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid?
3-bromo-5-(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-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 114388650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).