1-[2-(2-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid

C15H18N4O3 — CID 82194591

IUPAC1-[2-(2-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCc1ccccc1NC(=O)Cn1nnc(C(=O)O)c1C(C)C
InChIInChI=1S/C15H18N4O3/c1-9(2)14-13(15(21)22)17-18-19(14)8-12(20)16-11-7-5-4-6-10(11)3/h4-7,9H,8H2,1-3H3,(H,16,20)(H,21,22)
InChIKeyCDSQJDHHIRHXNC-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.05
Rot. Bonds5

About 1-[2-(2-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid

1-[2-(2-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 82194591) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-[2-(2-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID82194591
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name1-[2-(2-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCc1ccccc1NC(=O)Cn1nnc(C(=O)O)c1C(C)C
InChIInChI=1S/C15H18N4O3/c1-9(2)14-13(15(21)22)17-18-19(14)8-12(20)16-11-7-5-4-6-10(11)3/h4-7,9H,8H2,1-3H3,(H,16,20)(H,21,22)
InChIKeyCDSQJDHHIRHXNC-UHFFFAOYSA-N
XLogP2.05
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-(2-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-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

5-ethyl-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62061235
1-[2-(3-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 82194590
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 62055047
1-[2-(2-ethylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid
CID 20852247
1-[2-(2-carbamoylanilino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 94935368
5-amino-1-[2-(2-methoxyanilino)-2-oxoethyl]-N-(2-methylphenyl)triazole-4-carboxamide
CID 20853613
1-ethyl-5-propan-2-yltriazole-4-carboxylic acid
CID 62061254
4-amino-1-[2-(2-methylanilino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 107344223
1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid
CID 112707371
1-[2-(2-methylanilino)-2-oxoethyl]imidazole-4-carboxylic acid
CID 106717030
2-(3-methylindazol-1-yl)-N-(2-methylphenyl)acetamide
CID 20886113
2-[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid
CID 107461798

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid (CID 82194591) is 1-[2-(2-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid is Cc1ccccc1NC(=O)Cn1nnc(C(=O)O)c1C(C)C.
What is the InChIKey of 1-[2-(2-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is CDSQJDHHIRHXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-9(2)14-13(15(21)22)17-18-19(14)8-12(20)16-11-7-5-4-6-10(11)3/h4-7,9H,8H2,1-3H3,(H,16,20)(H,21,22).
What are the key properties of 1-[2-(2-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid?
1-[2-(2-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 82194591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).