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

C13H15N5O3 — CID 103121776

IUPAC5-(aminomethyl)-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCc1cccc(NC(=O)Cn2nnc(C(=O)O)c2CN)c1
InChIInChI=1S/C13H15N5O3/c1-8-3-2-4-9(5-8)15-11(19)7-18-10(6-14)12(13(20)21)16-17-18/h2-5H,6-7,14H2,1H3,(H,15,19)(H,20,21)
InChIKeyFVDVTVBBEMHLHY-UHFFFAOYSA-N
MW289.30 g/mol
LogP0.38
Rot. Bonds5

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

5-(aminomethyl)-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 103121776) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 5-(aminomethyl)-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID103121776
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name5-(aminomethyl)-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCc1cccc(NC(=O)Cn2nnc(C(=O)O)c2CN)c1
InChIInChI=1S/C13H15N5O3/c1-8-3-2-4-9(5-8)15-11(19)7-18-10(6-14)12(13(20)21)16-17-18/h2-5H,6-7,14H2,1H3,(H,15,19)(H,20,21)
InChIKeyFVDVTVBBEMHLHY-UHFFFAOYSA-N
XLogP0.38
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-(aminomethyl)-1-[2-(3-methylanilino)-2-oxoethyl]triazole-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

1-[2-(3-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 82194590
5-cyclopropyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 82194598
1-[2-(3-bromoanilino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 62061233
5-(2-aminoethyl)-1-(2-anilino-2-oxoethyl)triazole-4-carboxylic acid
CID 103118960
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
5-amino-N-[(4-methoxyphenyl)methyl]-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 46252907
N-(5-fluoro-2-methylphenyl)-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 53365945
N-(3-methylphenyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 856053
5-ethyl-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62061235
2-[4-(aminomethyl)phenyl]-N-(3-methylphenyl)acetamide
CID 63590654
1-[2-(2-carbamoylanilino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 94935368

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid (CID 103121776) is 5-(aminomethyl)-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid is Cc1cccc(NC(=O)Cn2nnc(C(=O)O)c2CN)c1.
What is the InChIKey of 5-(aminomethyl)-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is FVDVTVBBEMHLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-8-3-2-4-9(5-8)15-11(19)7-18-10(6-14)12(13(20)21)16-17-18/h2-5H,6-7,14H2,1H3,(H,15,19)(H,20,21).
What are the key properties of 5-(aminomethyl)-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid?
5-(aminomethyl)-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 289.30 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103121776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).