1-(2,6-dichloro-4-nitrophenyl)-5-methyltriazole-4-carboxylic acid

C10H6Cl2N4O4 — CID 43381162

IUPAC1-(2,6-dichloro-4-nitrophenyl)-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H6Cl2N4O4/c1-4-8(10(17)18)13-14-15(4)9-6(11)2-5(16(19)20)3-7(9)12/h2-3H,1H3,(H,17,18)
InChIKeySUIIPEXQAAIIDX-UHFFFAOYSA-N
MW317.09 g/mol
LogP2.49
Rot. Bonds3

About 1-(2,6-dichloro-4-nitrophenyl)-5-methyltriazole-4-carboxylic acid

1-(2,6-dichloro-4-nitrophenyl)-5-methyltriazole-4-carboxylic acid (PubChem CID 43381162) has the molecular formula C10H6Cl2N4O4 and a molecular weight of 317.09 g/mol. Its IUPAC name is 1-(2,6-dichloro-4-nitrophenyl)-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,6-dichloro-4-nitrophenyl)-5-methyltriazole-4-carboxylic acid
PubChem CID43381162
Molecular FormulaC10H6Cl2N4O4
Molecular Weight317.09 g/mol
Exact Mass315.98
IUPAC Name1-(2,6-dichloro-4-nitrophenyl)-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H6Cl2N4O4/c1-4-8(10(17)18)13-14-15(4)9-6(11)2-5(16(19)20)3-7(9)12/h2-3H,1H3,(H,17,18)
InChIKeySUIIPEXQAAIIDX-UHFFFAOYSA-N
XLogP2.49
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.09
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(2,6-dichloro-4-nitrophenyl)-5-methyltriazole-4-carboxylic 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

1-(4-chloro-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid
CID 43381138
5-methyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid
CID 43381114
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chloro-5-nitrobenzoic acid
CID 107186596
1-(5-chloro-2,4-dimethoxyphenyl)-5-methyltriazole-4-carboxylic acid
CID 53366322
1-(4-chloro-2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylic acid
CID 82200947
1-(2,6-dichloro-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid
CID 63952807
1-(4-bromo-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid
CID 43381171
1-(4-fluoro-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid
CID 43381072
1-(4-bromo-3-chlorophenyl)-5-methyltriazole-4-carboxylic acid
CID 102604866
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-1-(2-methylphenyl)triazol-4-yl]methanone
CID 66551460
[1-(2-bromophenyl)-5-methyltriazol-4-yl]-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
CID 66551848
1-[2-[4-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]phenyl]ethanone
CID 66551459

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-4-nitrophenyl)-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-(2,6-dichloro-4-nitrophenyl)-5-methyltriazole-4-carboxylic acid (CID 43381162) is 1-(2,6-dichloro-4-nitrophenyl)-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2,6-dichloro-4-nitrophenyl)-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(2,6-dichloro-4-nitrophenyl)-5-methyltriazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1-c1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 1-(2,6-dichloro-4-nitrophenyl)-5-methyltriazole-4-carboxylic acid?
The InChIKey is SUIIPEXQAAIIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2N4O4/c1-4-8(10(17)18)13-14-15(4)9-6(11)2-5(16(19)20)3-7(9)12/h2-3H,1H3,(H,17,18).
What are the key properties of 1-(2,6-dichloro-4-nitrophenyl)-5-methyltriazole-4-carboxylic acid?
1-(2,6-dichloro-4-nitrophenyl)-5-methyltriazole-4-carboxylic acid has a molecular weight of 317.09 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-4-nitrophenyl)-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 43381162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).