5-cyclopropyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid

C15H16N4O3 — CID 82194598

IUPAC5-cyclopropyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCc1cccc(NC(=O)Cn2nnc(C(=O)O)c2C2CC2)c1
InChIInChI=1S/C15H16N4O3/c1-9-3-2-4-11(7-9)16-12(20)8-19-14(10-5-6-10)13(15(21)22)17-18-19/h2-4,7,10H,5-6,8H2,1H3,(H,16,20)(H,21,22)
InChIKeyILLHNBKQYUJSNZ-UHFFFAOYSA-N
MW300.32 g/mol
LogP1.80
Rot. Bonds5

About 5-cyclopropyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid

5-cyclopropyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 82194598) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 5-cyclopropyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID82194598
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name5-cyclopropyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCc1cccc(NC(=O)Cn2nnc(C(=O)O)c2C2CC2)c1
InChIInChI=1S/C15H16N4O3/c1-9-3-2-4-11(7-9)16-12(20)8-19-14(10-5-6-10)13(15(21)22)17-18-19/h2-4,7,10H,5-6,8H2,1H3,(H,16,20)(H,21,22)
InChIKeyILLHNBKQYUJSNZ-UHFFFAOYSA-N
XLogP1.80
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyclopropyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 94935426
1-[2-(3-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 82194590
5-(aminomethyl)-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 103121776
5-cyclobutyl-1-[2-(4-fluoroanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 94935481
1-[2-(3-bromoanilino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 62061233
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methylphenyl)acetamide
CID 4766015
5-amino-1-[2-(3-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
CID 20853654
1-(2-amino-2-oxoethyl)-5-cyclopropyltriazole-4-carboxylic acid
CID 62053741
N-(2-chloro-4-methylphenyl)-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 53365946
5-cyclopropyl-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid
CID 82210566
2-(azocan-1-yl)-N-(3-methylphenyl)acetamide
CID 2655272
N-(5-fluoro-2-methylphenyl)-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 53365945

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-cyclopropyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid (CID 82194598) is 5-cyclopropyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid is Cc1cccc(NC(=O)Cn2nnc(C(=O)O)c2C2CC2)c1.
What is the InChIKey of 5-cyclopropyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is ILLHNBKQYUJSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-9-3-2-4-11(7-9)16-12(20)8-19-14(10-5-6-10)13(15(21)22)17-18-19/h2-4,7,10H,5-6,8H2,1H3,(H,16,20)(H,21,22).
What are the key properties of 5-cyclopropyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid?
5-cyclopropyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 300.32 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 82194598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).