[5-(4-aminophenyl)-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate

C19H21N5O2 — CID 154637303

IUPAC[5-(4-aminophenyl)-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate
SMILESCN(Cc1ccccc1)C(=O)OCc1c(-c2ccc(N)cc2)nnn1C
InChIInChI=1S/C19H21N5O2/c1-23(12-14-6-4-3-5-7-14)19(25)26-13-17-18(21-22-24(17)2)15-8-10-16(20)11-9-15/h3-11H,12-13,20H2,1-2H3
InChIKeyKGCKGMILAOEONS-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.83
Rot. Bonds5

About [5-(4-aminophenyl)-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate

[5-(4-aminophenyl)-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate (PubChem CID 154637303) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is [5-(4-aminophenyl)-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate.

Molecular Properties

Compound Name[5-(4-aminophenyl)-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate
PubChem CID154637303
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name[5-(4-aminophenyl)-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate
SMILESCN(Cc1ccccc1)C(=O)OCc1c(-c2ccc(N)cc2)nnn1C
InChIInChI=1S/C19H21N5O2/c1-23(12-14-6-4-3-5-7-14)19(25)26-13-17-18(21-22-24(17)2)15-8-10-16(20)11-9-15/h3-11H,12-13,20H2,1-2H3
InChIKeyKGCKGMILAOEONS-UHFFFAOYSA-N
XLogP2.83
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [5-(4-aminophenyl)-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(4-aminophenyl)-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate?
The IUPAC name of [5-(4-aminophenyl)-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate (CID 154637303) is [5-(4-aminophenyl)-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate.
What is the SMILES notation for [5-(4-aminophenyl)-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate?
The canonical SMILES for [5-(4-aminophenyl)-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate is CN(Cc1ccccc1)C(=O)OCc1c(-c2ccc(N)cc2)nnn1C.
What is the InChIKey of [5-(4-aminophenyl)-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate?
The InChIKey is KGCKGMILAOEONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-23(12-14-6-4-3-5-7-14)19(25)26-13-17-18(21-22-24(17)2)15-8-10-16(20)11-9-15/h3-11H,12-13,20H2,1-2H3.
What are the key properties of [5-(4-aminophenyl)-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate?
[5-(4-aminophenyl)-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate has a molecular weight of 351.41 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-aminophenyl)-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate is sourced from PubChem (CID 154637303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).