5-(2-amino-4,5-dimethylbenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid

C20H20N4O4 — CID 18937579

IUPAC5-(2-amino-4,5-dimethylbenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
SMILESCOc1ccc(Cn2nnc(C(=O)c3cc(C)c(C)cc3N)c2C(=O)O)cc1
InChIInChI=1S/C20H20N4O4/c1-11-8-15(16(21)9-12(11)2)19(25)17-18(20(26)27)24(23-22-17)10-13-4-6-14(28-3)7-5-13/h4-9H,10,21H2,1-3H3,(H,26,27)
InChIKeyZYZQHVXBTQZBDO-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.46
Rot. Bonds6

About 5-(2-amino-4,5-dimethylbenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid

5-(2-amino-4,5-dimethylbenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid (PubChem CID 18937579) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 5-(2-amino-4,5-dimethylbenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-amino-4,5-dimethylbenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
PubChem CID18937579
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name5-(2-amino-4,5-dimethylbenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
SMILESCOc1ccc(Cn2nnc(C(=O)c3cc(C)c(C)cc3N)c2C(=O)O)cc1
InChIInChI=1S/C20H20N4O4/c1-11-8-15(16(21)9-12(11)2)19(25)17-18(20(26)27)24(23-22-17)10-13-4-6-14(28-3)7-5-13/h4-9H,10,21H2,1-3H3,(H,26,27)
InChIKeyZYZQHVXBTQZBDO-UHFFFAOYSA-N
XLogP2.46
TPSA120.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-4,5-dimethylbenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(2-amino-4,5-dimethylbenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid (CID 18937579) is 5-(2-amino-4,5-dimethylbenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-amino-4,5-dimethylbenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(2-amino-4,5-dimethylbenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid is COc1ccc(Cn2nnc(C(=O)c3cc(C)c(C)cc3N)c2C(=O)O)cc1.
What is the InChIKey of 5-(2-amino-4,5-dimethylbenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is ZYZQHVXBTQZBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-11-8-15(16(21)9-12(11)2)19(25)17-18(20(26)27)24(23-22-17)10-13-4-6-14(28-3)7-5-13/h4-9H,10,21H2,1-3H3,(H,26,27).
What are the key properties of 5-(2-amino-4,5-dimethylbenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
5-(2-amino-4,5-dimethylbenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 380.40 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-4,5-dimethylbenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 18937579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).