2-(2,2-difluoroethyl)triazole-4-carboxamide

C5H6F2N4O — CID 162540520

IUPAC2-(2,2-difluoroethyl)triazole-4-carboxamide
SMILESNC(=O)c1cnn(CC(F)F)n1
InChIInChI=1S/C5H6F2N4O/c6-4(7)2-11-9-1-3(10-11)5(8)12/h1,4H,2H2,(H2,8,12)
InChIKeyUBNBTQPZMPJMJP-UHFFFAOYSA-N
MW176.13 g/mol
LogP-0.36
Rot. Bonds3

About 2-(2,2-difluoroethyl)triazole-4-carboxamide

2-(2,2-difluoroethyl)triazole-4-carboxamide (PubChem CID 162540520) has the molecular formula C5H6F2N4O and a molecular weight of 176.13 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)triazole-4-carboxamide
PubChem CID162540520
Molecular FormulaC5H6F2N4O
Molecular Weight176.13 g/mol
Exact Mass176.05
IUPAC Name2-(2,2-difluoroethyl)triazole-4-carboxamide
SMILESNC(=O)c1cnn(CC(F)F)n1
InChIInChI=1S/C5H6F2N4O/c6-4(7)2-11-9-1-3(10-11)5(8)12/h1,4H,2H2,(H2,8,12)
InChIKeyUBNBTQPZMPJMJP-UHFFFAOYSA-N
XLogP-0.36
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.13
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)triazole-4-carboxamide?
The IUPAC name of 2-(2,2-difluoroethyl)triazole-4-carboxamide (CID 162540520) is 2-(2,2-difluoroethyl)triazole-4-carboxamide.
What is the SMILES notation for 2-(2,2-difluoroethyl)triazole-4-carboxamide?
The canonical SMILES for 2-(2,2-difluoroethyl)triazole-4-carboxamide is NC(=O)c1cnn(CC(F)F)n1.
What is the InChIKey of 2-(2,2-difluoroethyl)triazole-4-carboxamide?
The InChIKey is UBNBTQPZMPJMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F2N4O/c6-4(7)2-11-9-1-3(10-11)5(8)12/h1,4H,2H2,(H2,8,12).
What are the key properties of 2-(2,2-difluoroethyl)triazole-4-carboxamide?
2-(2,2-difluoroethyl)triazole-4-carboxamide has a molecular weight of 176.13 g/mol, XLogP of -0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)triazole-4-carboxamide is sourced from PubChem (CID 162540520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).