2-(3-amino-1,2,4-triazol-1-yl)-N-(2,2-difluoroethyl)acetamide

C6H9F2N5O — CID 115405241

IUPAC2-(3-amino-1,2,4-triazol-1-yl)-N-(2,2-difluoroethyl)acetamide
SMILESNc1ncn(CC(=O)NCC(F)F)n1
InChIInChI=1S/C6H9F2N5O/c7-4(8)1-10-5(14)2-13-3-11-6(9)12-13/h3-4H,1-2H2,(H2,9,12)(H,10,14)
InChIKeyJMSNOFMUWSDQAB-UHFFFAOYSA-N
MW205.17 g/mol
LogP-0.76
Rot. Bonds4

About 2-(3-amino-1,2,4-triazol-1-yl)-N-(2,2-difluoroethyl)acetamide

2-(3-amino-1,2,4-triazol-1-yl)-N-(2,2-difluoroethyl)acetamide (PubChem CID 115405241) has the molecular formula C6H9F2N5O and a molecular weight of 205.17 g/mol. Its IUPAC name is 2-(3-amino-1,2,4-triazol-1-yl)-N-(2,2-difluoroethyl)acetamide.

Molecular Properties

Compound Name2-(3-amino-1,2,4-triazol-1-yl)-N-(2,2-difluoroethyl)acetamide
PubChem CID115405241
Molecular FormulaC6H9F2N5O
Molecular Weight205.17 g/mol
Exact Mass205.08
IUPAC Name2-(3-amino-1,2,4-triazol-1-yl)-N-(2,2-difluoroethyl)acetamide
SMILESNc1ncn(CC(=O)NCC(F)F)n1
InChIInChI=1S/C6H9F2N5O/c7-4(8)1-10-5(14)2-13-3-11-6(9)12-13/h3-4H,1-2H2,(H2,9,12)(H,10,14)
InChIKeyJMSNOFMUWSDQAB-UHFFFAOYSA-N
XLogP-0.76
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-(2,2-difluoroethyl)acetamide?
The IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-(2,2-difluoroethyl)acetamide (CID 115405241) is 2-(3-amino-1,2,4-triazol-1-yl)-N-(2,2-difluoroethyl)acetamide.
What is the SMILES notation for 2-(3-amino-1,2,4-triazol-1-yl)-N-(2,2-difluoroethyl)acetamide?
The canonical SMILES for 2-(3-amino-1,2,4-triazol-1-yl)-N-(2,2-difluoroethyl)acetamide is Nc1ncn(CC(=O)NCC(F)F)n1.
What is the InChIKey of 2-(3-amino-1,2,4-triazol-1-yl)-N-(2,2-difluoroethyl)acetamide?
The InChIKey is JMSNOFMUWSDQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2N5O/c7-4(8)1-10-5(14)2-13-3-11-6(9)12-13/h3-4H,1-2H2,(H2,9,12)(H,10,14).
What are the key properties of 2-(3-amino-1,2,4-triazol-1-yl)-N-(2,2-difluoroethyl)acetamide?
2-(3-amino-1,2,4-triazol-1-yl)-N-(2,2-difluoroethyl)acetamide has a molecular weight of 205.17 g/mol, XLogP of -0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,2,4-triazol-1-yl)-N-(2,2-difluoroethyl)acetamide is sourced from PubChem (CID 115405241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).