1-[2-(3-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid

C15H18N4O3 — CID 82194590

IUPAC1-[2-(3-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCc1cccc(NC(=O)Cn2nnc(C(=O)O)c2C(C)C)c1
InChIInChI=1S/C15H18N4O3/c1-9(2)14-13(15(21)22)17-18-19(14)8-12(20)16-11-6-4-5-10(3)7-11/h4-7,9H,8H2,1-3H3,(H,16,20)(H,21,22)
InChIKeyQDNIHYSMAIQIOS-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.05
Rot. Bonds5

About 1-[2-(3-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid

1-[2-(3-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 82194590) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-[2-(3-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID82194590
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name1-[2-(3-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCc1cccc(NC(=O)Cn2nnc(C(=O)O)c2C(C)C)c1
InChIInChI=1S/C15H18N4O3/c1-9(2)14-13(15(21)22)17-18-19(14)8-12(20)16-11-6-4-5-10(3)7-11/h4-7,9H,8H2,1-3H3,(H,16,20)(H,21,22)
InChIKeyQDNIHYSMAIQIOS-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-(3-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-(aminomethyl)-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 103121776
5-cyclopropyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 82194598
1-[2-(2-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 82194591
1-[2-(3-bromoanilino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 62061233
5-amino-1-[2-(3-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
CID 20853654
N-(2-chloro-4-methylphenyl)-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 53365946
N-(5-fluoro-2-methylphenyl)-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 53365945
2-[4-(1-aminoethyl)triazol-1-yl]-N-(3-methylphenyl)acetamide
CID 114419901
N-(3-methylphenyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 856053
5-amino-N-[(4-methoxyphenyl)methyl]-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 46252907
N-(3-methylphenyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7662380
2-(azocan-1-yl)-N-(3-methylphenyl)acetamide
CID 2655272

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid (CID 82194590) is 1-[2-(3-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid is Cc1cccc(NC(=O)Cn2nnc(C(=O)O)c2C(C)C)c1.
What is the InChIKey of 1-[2-(3-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is QDNIHYSMAIQIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-9(2)14-13(15(21)22)17-18-19(14)8-12(20)16-11-6-4-5-10(3)7-11/h4-7,9H,8H2,1-3H3,(H,16,20)(H,21,22).
What are the key properties of 1-[2-(3-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid?
1-[2-(3-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-(3-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 82194590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).