1-(2-aminoethyl)-N-but-3-yn-2-yltriazole-4-carboxamide

C9H13N5O — CID 114417029

IUPAC1-(2-aminoethyl)-N-but-3-yn-2-yltriazole-4-carboxamide
SMILESC#CC(C)NC(=O)c1cn(CCN)nn1
InChIInChI=1S/C9H13N5O/c1-3-7(2)11-9(15)8-6-14(5-4-10)13-12-8/h1,6-7H,4-5,10H2,2H3,(H,11,15)
InChIKeyDVGGSRAXKMLKEW-UHFFFAOYSA-N
MW207.24 g/mol
LogP-1.01
Rot. Bonds4

About 1-(2-aminoethyl)-N-but-3-yn-2-yltriazole-4-carboxamide

1-(2-aminoethyl)-N-but-3-yn-2-yltriazole-4-carboxamide (PubChem CID 114417029) has the molecular formula C9H13N5O and a molecular weight of 207.24 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-but-3-yn-2-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-but-3-yn-2-yltriazole-4-carboxamide
PubChem CID114417029
Molecular FormulaC9H13N5O
Molecular Weight207.24 g/mol
Exact Mass207.11
IUPAC Name1-(2-aminoethyl)-N-but-3-yn-2-yltriazole-4-carboxamide
SMILESC#CC(C)NC(=O)c1cn(CCN)nn1
InChIInChI=1S/C9H13N5O/c1-3-7(2)11-9(15)8-6-14(5-4-10)13-12-8/h1,6-7H,4-5,10H2,2H3,(H,11,15)
InChIKeyDVGGSRAXKMLKEW-UHFFFAOYSA-N
XLogP-1.01
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.24
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(2-aminoethyl)-N-but-3-yn-2-yltriazole-4-carboxamide 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-aminoethyl)-N-[(1S)-1-pyridin-2-ylethyl]triazole-4-carboxamide
CID 81407262
N-(1-amino-4-methylpentan-2-yl)-1-(3-methylbutyl)triazole-4-carboxamide
CID 119585740
1-(2-aminoethyl)-N-[(1S)-1-(3-methylphenyl)ethyl]triazole-4-carboxamide
CID 81360225
2-[4-(1-hydrazinylethenyl)triazol-1-yl]ethanamine
CID 160731943
1-(2-aminoethyl)-N-[[1-(dimethylamino)cyclobutyl]methyl]triazole-4-carboxamide
CID 105417102
1-(2-aminoethyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]triazole-4-carboxamide
CID 56879862
1-[2-(4-methylpentan-2-yloxy)ethyl]triazole-4-carbohydrazide
CID 63574398
1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 130468342
N-but-3-yn-2-yl-3-ethyl-1-methylpyrazole-4-carboxamide
CID 104919693
1-(2-aminoethyl)-N-[2-(dimethylsulfamoyl)ethyl]triazole-4-carboxamide
CID 106337535
1-(2-aminoethyl)-N-[(1-methylpyrazol-3-yl)methyl]triazole-4-carboxamide
CID 82873730
1-(2-aminoethyl)-N-(2,6-difluoro-3-methylphenyl)triazole-4-carboxamide
CID 82818182

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-but-3-yn-2-yltriazole-4-carboxamide?
The IUPAC name of 1-(2-aminoethyl)-N-but-3-yn-2-yltriazole-4-carboxamide (CID 114417029) is 1-(2-aminoethyl)-N-but-3-yn-2-yltriazole-4-carboxamide.
What is the SMILES notation for 1-(2-aminoethyl)-N-but-3-yn-2-yltriazole-4-carboxamide?
The canonical SMILES for 1-(2-aminoethyl)-N-but-3-yn-2-yltriazole-4-carboxamide is C#CC(C)NC(=O)c1cn(CCN)nn1.
What is the InChIKey of 1-(2-aminoethyl)-N-but-3-yn-2-yltriazole-4-carboxamide?
The InChIKey is DVGGSRAXKMLKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O/c1-3-7(2)11-9(15)8-6-14(5-4-10)13-12-8/h1,6-7H,4-5,10H2,2H3,(H,11,15).
What are the key properties of 1-(2-aminoethyl)-N-but-3-yn-2-yltriazole-4-carboxamide?
1-(2-aminoethyl)-N-but-3-yn-2-yltriazole-4-carboxamide has a molecular weight of 207.24 g/mol, XLogP of -1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-but-3-yn-2-yltriazole-4-carboxamide is sourced from PubChem (CID 114417029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).