2-(3-cyano-1,2,4-triazol-1-yl)-N-(methylcarbamoyl)propanamide

C8H10N6O2 — CID 60710127

IUPAC2-(3-cyano-1,2,4-triazol-1-yl)-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)C(C)n1cnc(C#N)n1
InChIInChI=1S/C8H10N6O2/c1-5(7(15)12-8(16)10-2)14-4-11-6(3-9)13-14/h4-5H,1-2H3,(H2,10,12,15,16)
InChIKeyNFFFZICLSOBEIG-UHFFFAOYSA-N
MW222.21 g/mol
LogP-0.83
Rot. Bonds2

About 2-(3-cyano-1,2,4-triazol-1-yl)-N-(methylcarbamoyl)propanamide

2-(3-cyano-1,2,4-triazol-1-yl)-N-(methylcarbamoyl)propanamide (PubChem CID 60710127) has the molecular formula C8H10N6O2 and a molecular weight of 222.21 g/mol. Its IUPAC name is 2-(3-cyano-1,2,4-triazol-1-yl)-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-(3-cyano-1,2,4-triazol-1-yl)-N-(methylcarbamoyl)propanamide
PubChem CID60710127
Molecular FormulaC8H10N6O2
Molecular Weight222.21 g/mol
Exact Mass222.09
IUPAC Name2-(3-cyano-1,2,4-triazol-1-yl)-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)C(C)n1cnc(C#N)n1
InChIInChI=1S/C8H10N6O2/c1-5(7(15)12-8(16)10-2)14-4-11-6(3-9)13-14/h4-5H,1-2H3,(H2,10,12,15,16)
InChIKeyNFFFZICLSOBEIG-UHFFFAOYSA-N
XLogP-0.83
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-1,2,4-triazol-1-yl)-N-(methylcarbamoyl)propanamide?
The IUPAC name of 2-(3-cyano-1,2,4-triazol-1-yl)-N-(methylcarbamoyl)propanamide (CID 60710127) is 2-(3-cyano-1,2,4-triazol-1-yl)-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for 2-(3-cyano-1,2,4-triazol-1-yl)-N-(methylcarbamoyl)propanamide?
The canonical SMILES for 2-(3-cyano-1,2,4-triazol-1-yl)-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)C(C)n1cnc(C#N)n1.
What is the InChIKey of 2-(3-cyano-1,2,4-triazol-1-yl)-N-(methylcarbamoyl)propanamide?
The InChIKey is NFFFZICLSOBEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N6O2/c1-5(7(15)12-8(16)10-2)14-4-11-6(3-9)13-14/h4-5H,1-2H3,(H2,10,12,15,16).
What are the key properties of 2-(3-cyano-1,2,4-triazol-1-yl)-N-(methylcarbamoyl)propanamide?
2-(3-cyano-1,2,4-triazol-1-yl)-N-(methylcarbamoyl)propanamide has a molecular weight of 222.21 g/mol, XLogP of -0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-1,2,4-triazol-1-yl)-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 60710127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).