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

C5H6F2N4O — CID 79078956

IUPACN-(2,2-difluoroethyl)-2H-triazole-4-carboxamide
SMILESO=C(NCC(F)F)c1cn[nH]n1
InChIInChI=1S/C5H6F2N4O/c6-4(7)2-8-5(12)3-1-9-11-10-3/h1,4H,2H2,(H,8,12)(H,9,10,11)
InChIKeyUWYBQRCHBKWNGI-UHFFFAOYSA-N
MW176.13 g/mol
LogP-0.20
Rot. Bonds3

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

N-(2,2-difluoroethyl)-2H-triazole-4-carboxamide (PubChem CID 79078956) has the molecular formula C5H6F2N4O and a molecular weight of 176.13 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-2H-triazole-4-carboxamide
PubChem CID79078956
Molecular FormulaC5H6F2N4O
Molecular Weight176.13 g/mol
Exact Mass176.05
IUPAC NameN-(2,2-difluoroethyl)-2H-triazole-4-carboxamide
SMILESO=C(NCC(F)F)c1cn[nH]n1
InChIInChI=1S/C5H6F2N4O/c6-4(7)2-8-5(12)3-1-9-11-10-3/h1,4H,2H2,(H,8,12)(H,9,10,11)
InChIKeyUWYBQRCHBKWNGI-UHFFFAOYSA-N
XLogP-0.20
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.13
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-2H-triazole-4-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-2H-triazole-4-carboxamide (CID 79078956) is N-(2,2-difluoroethyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-2H-triazole-4-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-2H-triazole-4-carboxamide is O=C(NCC(F)F)c1cn[nH]n1.
What is the InChIKey of N-(2,2-difluoroethyl)-2H-triazole-4-carboxamide?
The InChIKey is UWYBQRCHBKWNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F2N4O/c6-4(7)2-8-5(12)3-1-9-11-10-3/h1,4H,2H2,(H,8,12)(H,9,10,11).
What are the key properties of N-(2,2-difluoroethyl)-2H-triazole-4-carboxamide?
N-(2,2-difluoroethyl)-2H-triazole-4-carboxamide has a molecular weight of 176.13 g/mol, XLogP of -0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 79078956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).