(3E)-N-(1H-1,2,4-triazol-5-yl)-3-(1H-1,2,4-triazol-5-ylimino)butanamide

C8H10N8O — CID 50989802

IUPAC(3E)-N-(1H-1,2,4-triazol-5-yl)-3-(1H-1,2,4-triazol-5-ylimino)butanamide
SMILESC/C(CC(=O)Nc1ncn[nH]1)=N\c1ncn[nH]1
InChIInChI=1S/C8H10N8O/c1-5(13-7-9-3-11-15-7)2-6(17)14-8-10-4-12-16-8/h3-4H,2H2,1H3,(H,9,11,15)(H2,10,12,14,16,17)/b13-5+
InChIKeyQIMZTRDWUBCXJT-WLRTZDKTSA-N
MW234.22 g/mol
LogP0.04
Rot. Bonds4

About (3E)-N-(1H-1,2,4-triazol-5-yl)-3-(1H-1,2,4-triazol-5-ylimino)butanamide

(3E)-N-(1H-1,2,4-triazol-5-yl)-3-(1H-1,2,4-triazol-5-ylimino)butanamide (PubChem CID 50989802) has the molecular formula C8H10N8O and a molecular weight of 234.22 g/mol. Its IUPAC name is (3E)-N-(1H-1,2,4-triazol-5-yl)-3-(1H-1,2,4-triazol-5-ylimino)butanamide.

Molecular Properties

Compound Name(3E)-N-(1H-1,2,4-triazol-5-yl)-3-(1H-1,2,4-triazol-5-ylimino)butanamide
PubChem CID50989802
Molecular FormulaC8H10N8O
Molecular Weight234.22 g/mol
Exact Mass234.10
IUPAC Name(3E)-N-(1H-1,2,4-triazol-5-yl)-3-(1H-1,2,4-triazol-5-ylimino)butanamide
SMILESC/C(CC(=O)Nc1ncn[nH]1)=N\c1ncn[nH]1
InChIInChI=1S/C8H10N8O/c1-5(13-7-9-3-11-15-7)2-6(17)14-8-10-4-12-16-8/h3-4H,2H2,1H3,(H,9,11,15)(H2,10,12,14,16,17)/b13-5+
InChIKeyQIMZTRDWUBCXJT-WLRTZDKTSA-N
XLogP0.04
TPSA124.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3E)-N-(1H-1,2,4-triazol-5-yl)-3-(1H-1,2,4-triazol-5-ylimino)butanamide 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 (3E)-N-(1H-1,2,4-triazol-5-yl)-3-(1H-1,2,4-triazol-5-ylimino)butanamide?
The IUPAC name of (3E)-N-(1H-1,2,4-triazol-5-yl)-3-(1H-1,2,4-triazol-5-ylimino)butanamide (CID 50989802) is (3E)-N-(1H-1,2,4-triazol-5-yl)-3-(1H-1,2,4-triazol-5-ylimino)butanamide.
What is the SMILES notation for (3E)-N-(1H-1,2,4-triazol-5-yl)-3-(1H-1,2,4-triazol-5-ylimino)butanamide?
The canonical SMILES for (3E)-N-(1H-1,2,4-triazol-5-yl)-3-(1H-1,2,4-triazol-5-ylimino)butanamide is C/C(CC(=O)Nc1ncn[nH]1)=N\c1ncn[nH]1.
What is the InChIKey of (3E)-N-(1H-1,2,4-triazol-5-yl)-3-(1H-1,2,4-triazol-5-ylimino)butanamide?
The InChIKey is QIMZTRDWUBCXJT-WLRTZDKTSA-N. The full InChI is InChI=1S/C8H10N8O/c1-5(13-7-9-3-11-15-7)2-6(17)14-8-10-4-12-16-8/h3-4H,2H2,1H3,(H,9,11,15)(H2,10,12,14,16,17)/b13-5+.
What are the key properties of (3E)-N-(1H-1,2,4-triazol-5-yl)-3-(1H-1,2,4-triazol-5-ylimino)butanamide?
(3E)-N-(1H-1,2,4-triazol-5-yl)-3-(1H-1,2,4-triazol-5-ylimino)butanamide has a molecular weight of 234.22 g/mol, XLogP of 0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-(1H-1,2,4-triazol-5-yl)-3-(1H-1,2,4-triazol-5-ylimino)butanamide is sourced from PubChem (CID 50989802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).