1-(4-chloro-2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylic acid

C12H12ClN3O4 — CID 82200947

IUPAC1-(4-chloro-2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylic acid
SMILESCOc1cc(-n2nnc(C(=O)O)c2C)c(OC)cc1Cl
InChIInChI=1S/C12H12ClN3O4/c1-6-11(12(17)18)14-15-16(6)8-5-9(19-2)7(13)4-10(8)20-3/h4-5H,1-3H3,(H,17,18)
InChIKeyRFSZBPRZUNPQBW-UHFFFAOYSA-N
MW297.70 g/mol
LogP1.94
Rot. Bonds4

About 1-(4-chloro-2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylic acid

1-(4-chloro-2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylic acid (PubChem CID 82200947) has the molecular formula C12H12ClN3O4 and a molecular weight of 297.70 g/mol. Its IUPAC name is 1-(4-chloro-2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylic acid
PubChem CID82200947
Molecular FormulaC12H12ClN3O4
Molecular Weight297.70 g/mol
Exact Mass297.05
IUPAC Name1-(4-chloro-2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylic acid
SMILESCOc1cc(-n2nnc(C(=O)O)c2C)c(OC)cc1Cl
InChIInChI=1S/C12H12ClN3O4/c1-6-11(12(17)18)14-15-16(6)8-5-9(19-2)7(13)4-10(8)20-3/h4-5H,1-3H3,(H,17,18)
InChIKeyRFSZBPRZUNPQBW-UHFFFAOYSA-N
XLogP1.94
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-chloro-2,4-dimethoxyphenyl)-5-methyltriazole-4-carboxylic acid
CID 53366322
1-(4-chloro-2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
CID 82197593
1-(5-chloro-2,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 58731018
1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
CID 82200726
1-(2,6-dichloro-4-nitrophenyl)-5-methyltriazole-4-carboxylic acid
CID 43381162
1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 82198687
[1-(4-chloro-2,5-dimethoxyphenyl)-5-ethyltriazol-4-yl]methanol
CID 82197279
1-(4-chloro-3-methoxyphenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 107622126
1-(4-bromo-3-chlorophenyl)-5-methyltriazole-4-carboxylic acid
CID 102604866
propan-2-yl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836336
1-(4-chloro-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid
CID 43381138
1-(2,5-dibromophenyl)-5-methyltriazole-4-carboxylic acid
CID 54955788

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-(4-chloro-2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylic acid (CID 82200947) is 1-(4-chloro-2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(4-chloro-2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylic acid is COc1cc(-n2nnc(C(=O)O)c2C)c(OC)cc1Cl.
What is the InChIKey of 1-(4-chloro-2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylic acid?
The InChIKey is RFSZBPRZUNPQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O4/c1-6-11(12(17)18)14-15-16(6)8-5-9(19-2)7(13)4-10(8)20-3/h4-5H,1-3H3,(H,17,18).
What are the key properties of 1-(4-chloro-2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylic acid?
1-(4-chloro-2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylic acid has a molecular weight of 297.70 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 82200947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).