1-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C20H24N4O3 — CID 119169413

IUPAC1-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1ccc(-n2nnc(C(=O)N3C(C(=O)O)CC4CCCCC43)c2C)cc1
InChIInChI=1S/C20H24N4O3/c1-12-7-9-15(10-8-12)24-13(2)18(21-22-24)19(25)23-16-6-4-3-5-14(16)11-17(23)20(26)27/h7-10,14,16-17H,3-6,11H2,1-2H3,(H,26,27)
InChIKeyQHQKZBKILPOXRU-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.74
Rot. Bonds3

About 1-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 119169413) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 1-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID119169413
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name1-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1ccc(-n2nnc(C(=O)N3C(C(=O)O)CC4CCCCC43)c2C)cc1
InChIInChI=1S/C20H24N4O3/c1-12-7-9-15(10-8-12)24-13(2)18(21-22-24)19(25)23-16-6-4-3-5-14(16)11-17(23)20(26)27/h7-10,14,16-17H,3-6,11H2,1-2H3,(H,26,27)
InChIKeyQHQKZBKILPOXRU-UHFFFAOYSA-N
XLogP2.74
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 119169413) is 1-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is Cc1ccc(-n2nnc(C(=O)N3C(C(=O)O)CC4CCCCC43)c2C)cc1.
What is the InChIKey of 1-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is QHQKZBKILPOXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-12-7-9-15(10-8-12)24-13(2)18(21-22-24)19(25)23-16-6-4-3-5-14(16)11-17(23)20(26)27/h7-10,14,16-17H,3-6,11H2,1-2H3,(H,26,27).
What are the key properties of 1-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 368.44 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 119169413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).