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

C11H7Cl2N5O3 — CID 114388674

IUPAC3,5-dichloro-4-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1nccnn1)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C11H7Cl2N5O3/c12-6-3-5(9(19)20)4-7(13)8(6)16-11(21)17-10-14-1-2-15-18-10/h1-4H,(H,19,20)(H2,14,16,17,18,21)
InChIKeyQIYBEVXQYRNHAB-UHFFFAOYSA-N
MW328.12 g/mol
LogP2.52
Rot. Bonds3

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

3,5-dichloro-4-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid (PubChem CID 114388674) has the molecular formula C11H7Cl2N5O3 and a molecular weight of 328.12 g/mol. Its IUPAC name is 3,5-dichloro-4-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
PubChem CID114388674
Molecular FormulaC11H7Cl2N5O3
Molecular Weight328.12 g/mol
Exact Mass326.99
IUPAC Name3,5-dichloro-4-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1nccnn1)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C11H7Cl2N5O3/c12-6-3-5(9(19)20)4-7(13)8(6)16-11(21)17-10-14-1-2-15-18-10/h1-4H,(H,19,20)(H2,14,16,17,18,21)
InChIKeyQIYBEVXQYRNHAB-UHFFFAOYSA-N
XLogP2.52
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.12
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3,5-dichloro-4-(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-(pyrimidin-2-ylcarbamoylamino)benzoic acid
CID 82812211
2-chloro-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
CID 114388774
3-bromo-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
CID 114388650
3-methyl-4-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
CID 114388602
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
2-(1,2,4-triazin-3-ylcarbamoylamino)acetic acid
CID 114388624
3,5-dichloro-4-(1,3-thiazol-2-ylmethylcarbamoylamino)benzoic acid
CID 82811622
3,5-dichloro-4-(thiophen-3-ylcarbamoylamino)benzoic acid
CID 82833189
4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3,5-dichlorobenzoic acid
CID 82840614
3-hydroxy-3-methyl-4-(1,2,4-triazin-3-ylcarbamoylamino)butanoic acid
CID 114388661
3,5-dichloro-4-(2,2-dimethylpropylcarbamoylamino)benzoic acid
CID 82832906

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid?
The IUPAC name of 3,5-dichloro-4-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid (CID 114388674) is 3,5-dichloro-4-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 3,5-dichloro-4-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid is O=C(Nc1nccnn1)Nc1c(Cl)cc(C(=O)O)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid?
The InChIKey is QIYBEVXQYRNHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2N5O3/c12-6-3-5(9(19)20)4-7(13)8(6)16-11(21)17-10-14-1-2-15-18-10/h1-4H,(H,19,20)(H2,14,16,17,18,21).
What are the key properties of 3,5-dichloro-4-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid?
3,5-dichloro-4-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid has a molecular weight of 328.12 g/mol, XLogP of 2.52, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 114388674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).