5-chloro-4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-2-methoxybenzoic acid

C11H9ClN4O5 — CID 43646818

IUPAC5-chloro-4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-2-methoxybenzoic acid
SMILESCOc1cc(Nc2n[nH]c(=O)[nH]c2=O)c(Cl)cc1C(=O)O
InChIInChI=1S/C11H9ClN4O5/c1-21-7-3-6(5(12)2-4(7)10(18)19)13-8-9(17)14-11(20)16-15-8/h2-3H,1H3,(H,13,15)(H,18,19)(H2,14,16,17,20)
InChIKeyQUHATDLOBQNJIK-UHFFFAOYSA-N
MW312.67 g/mol
LogP0.56
Rot. Bonds4

About 5-chloro-4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-2-methoxybenzoic acid

5-chloro-4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-2-methoxybenzoic acid (PubChem CID 43646818) has the molecular formula C11H9ClN4O5 and a molecular weight of 312.67 g/mol. Its IUPAC name is 5-chloro-4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-chloro-4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-2-methoxybenzoic acid
PubChem CID43646818
Molecular FormulaC11H9ClN4O5
Molecular Weight312.67 g/mol
Exact Mass312.03
IUPAC Name5-chloro-4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-2-methoxybenzoic acid
SMILESCOc1cc(Nc2n[nH]c(=O)[nH]c2=O)c(Cl)cc1C(=O)O
InChIInChI=1S/C11H9ClN4O5/c1-21-7-3-6(5(12)2-4(7)10(18)19)13-8-9(17)14-11(20)16-15-8/h2-3H,1H3,(H,13,15)(H,18,19)(H2,14,16,17,20)
InChIKeyQUHATDLOBQNJIK-UHFFFAOYSA-N
XLogP0.56
TPSA137.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.67
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-chloro-4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-2-methoxybenzoic 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

5-chloro-4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methoxybenzoic acid
CID 43614487
4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-chloro-2-methoxybenzoic acid
CID 62792658
5-chloro-2-methoxy-4-(1,3-thiazol-2-ylamino)benzoic acid
CID 43614491
5-chloro-4-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methoxybenzoic acid
CID 60922188
5-chloro-4-(chlorosulfonylamino)-2-methoxybenzoic acid
CID 84760610
5-chloro-4-(ethylsulfonylamino)-2-methoxybenzoic acid
CID 43405044
5-chloro-2-methoxy-4-[(2-methoxy-2-methylpropanoyl)amino]benzoic acid
CID 103018243
5-chloro-2-methoxy-4-(methylamino)benzoic acid;1H-imidazole
CID 67947256
5-chloro-4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]-2-ethoxybenzoic acid
CID 146540493
4-benzamido-5-chloro-2-methoxybenzoic acid
CID 43405427
5-chloro-2-methoxy-4-(propan-2-ylsulfonylamino)benzoic acid
CID 60860077
5-chloro-2-methoxy-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid
CID 61455915

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-2-methoxybenzoic acid?
The IUPAC name of 5-chloro-4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-2-methoxybenzoic acid (CID 43646818) is 5-chloro-4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-2-methoxybenzoic acid.
What is the SMILES notation for 5-chloro-4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-2-methoxybenzoic acid?
The canonical SMILES for 5-chloro-4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-2-methoxybenzoic acid is COc1cc(Nc2n[nH]c(=O)[nH]c2=O)c(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-2-methoxybenzoic acid?
The InChIKey is QUHATDLOBQNJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O5/c1-21-7-3-6(5(12)2-4(7)10(18)19)13-8-9(17)14-11(20)16-15-8/h2-3H,1H3,(H,13,15)(H,18,19)(H2,14,16,17,20).
What are the key properties of 5-chloro-4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-2-methoxybenzoic acid?
5-chloro-4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-2-methoxybenzoic acid has a molecular weight of 312.67 g/mol, XLogP of 0.56, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-2-methoxybenzoic acid is sourced from PubChem (CID 43646818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).