2-(4-aminophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide

C13H17N5O — CID 80680888

IUPAC2-(4-aminophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
SMILESCn1cnc(CCNC(=O)Cc2ccc(N)cc2)n1
InChIInChI=1S/C13H17N5O/c1-18-9-16-12(17-18)6-7-15-13(19)8-10-2-4-11(14)5-3-10/h2-5,9H,6-8,14H2,1H3,(H,15,19)
InChIKeyVAFNJBCTYDSIGO-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.30
Rot. Bonds5

About 2-(4-aminophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide

2-(4-aminophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide (PubChem CID 80680888) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-(4-aminophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-aminophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
PubChem CID80680888
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name2-(4-aminophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
SMILESCn1cnc(CCNC(=O)Cc2ccc(N)cc2)n1
InChIInChI=1S/C13H17N5O/c1-18-9-16-12(17-18)6-7-15-13(19)8-10-2-4-11(14)5-3-10/h2-5,9H,6-8,14H2,1H3,(H,15,19)
InChIKeyVAFNJBCTYDSIGO-UHFFFAOYSA-N
XLogP0.30
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(4-aminophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide 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

2-(5-amino-2-pyridinyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 107339282
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylacetamide
CID 80686448
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-oxobutanamide
CID 80682025
4-amino-2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 80681439
3-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
CID 80683065
2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 104570161
(2R)-2-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 80682364
N-[2-(4-aminophenyl)ethyl]-2-(1-methylpyrazol-4-yl)acetamide;dihydrochloride
CID 119547581
2-amino-6-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 80680803
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 80685029
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 80688622
4-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 80681128

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide?
The IUPAC name of 2-(4-aminophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide (CID 80680888) is 2-(4-aminophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-(4-aminophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-(4-aminophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide is Cn1cnc(CCNC(=O)Cc2ccc(N)cc2)n1.
What is the InChIKey of 2-(4-aminophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide?
The InChIKey is VAFNJBCTYDSIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-18-9-16-12(17-18)6-7-15-13(19)8-10-2-4-11(14)5-3-10/h2-5,9H,6-8,14H2,1H3,(H,15,19).
What are the key properties of 2-(4-aminophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide?
2-(4-aminophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide has a molecular weight of 259.31 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide is sourced from PubChem (CID 80680888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).