2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanediamide

C7H10N6O3 — CID 136576473

IUPAC2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanediamide
SMILESNC(=O)C(NC(=O)Cn1cncn1)C(N)=O
InChIInChI=1S/C7H10N6O3/c8-6(15)5(7(9)16)12-4(14)1-13-3-10-2-11-13/h2-3,5H,1H2,(H2,8,15)(H2,9,16)(H,12,14)
InChIKeyPVCIPZJCWPYDTE-UHFFFAOYSA-N
MW226.20 g/mol
LogP-3.27
Rot. Bonds5

About 2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanediamide

2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanediamide (PubChem CID 136576473) has the molecular formula C7H10N6O3 and a molecular weight of 226.20 g/mol. Its IUPAC name is 2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanediamide.

Molecular Properties

Compound Name2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanediamide
PubChem CID136576473
Molecular FormulaC7H10N6O3
Molecular Weight226.20 g/mol
Exact Mass226.08
IUPAC Name2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanediamide
SMILESNC(=O)C(NC(=O)Cn1cncn1)C(N)=O
InChIInChI=1S/C7H10N6O3/c8-6(15)5(7(9)16)12-4(14)1-13-3-10-2-11-13/h2-3,5H,1H2,(H2,8,15)(H2,9,16)(H,12,14)
InChIKeyPVCIPZJCWPYDTE-UHFFFAOYSA-N
XLogP-3.27
TPSA145.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 5-3.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-hex-1-yn-3-yl-2-(1,2,4-triazol-1-yl)acetamide
CID 103529009
2-methyl-6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]heptanoic acid
CID 65285659
N-(2-aminobutyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 63730542
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide
CID 95040075
2-methyl-3-(1,2,4-triazol-1-yl)propanamide
CID 63810853
N-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 130626359
N-(1-amino-2,4-dimethylpentan-2-yl)-2-(1,2,4-triazol-1-yl)acetamide
CID 81487195
2-ethyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]butanoic acid
CID 113308433
N-(4-hydroxypentyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 107300236
N-[(1S)-2-ethyl-1-thiophen-2-ylbutyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 94635884
N-(6-chloro-2-pyridinyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 115683262
N-[2-(2-hydroxypropylamino)ethyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 104593785

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanediamide?
The IUPAC name of 2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanediamide (CID 136576473) is 2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanediamide.
What is the SMILES notation for 2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanediamide?
The canonical SMILES for 2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanediamide is NC(=O)C(NC(=O)Cn1cncn1)C(N)=O.
What is the InChIKey of 2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanediamide?
The InChIKey is PVCIPZJCWPYDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N6O3/c8-6(15)5(7(9)16)12-4(14)1-13-3-10-2-11-13/h2-3,5H,1H2,(H2,8,15)(H2,9,16)(H,12,14).
What are the key properties of 2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanediamide?
2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanediamide has a molecular weight of 226.20 g/mol, XLogP of -3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanediamide is sourced from PubChem (CID 136576473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).