N-(2,2-difluoroethyl)-1H-1,2,4-triazole-5-carboxamide

C5H6F2N4O — CID 115283347

IUPACN-(2,2-difluoroethyl)-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(NCC(F)F)c1ncn[nH]1
InChIInChI=1S/C5H6F2N4O/c6-3(7)1-8-5(12)4-9-2-10-11-4/h2-3H,1H2,(H,8,12)(H,9,10,11)
InChIKeyDGBJYWXEOIWLON-UHFFFAOYSA-N
MW176.13 g/mol
LogP-0.20
Rot. Bonds3

About N-(2,2-difluoroethyl)-1H-1,2,4-triazole-5-carboxamide

N-(2,2-difluoroethyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 115283347) has the molecular formula C5H6F2N4O and a molecular weight of 176.13 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID115283347
Molecular FormulaC5H6F2N4O
Molecular Weight176.13 g/mol
Exact Mass176.05
IUPAC NameN-(2,2-difluoroethyl)-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(NCC(F)F)c1ncn[nH]1
InChIInChI=1S/C5H6F2N4O/c6-3(7)1-8-5(12)4-9-2-10-11-4/h2-3H,1H2,(H,8,12)(H,9,10,11)
InChIKeyDGBJYWXEOIWLON-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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Related Compounds

N-(2-ethylbutyl)-1H-1,2,4-triazole-5-carboxamide
CID 115749130
N-[(2R)-2-hydroxypropyl]-1H-1,2,4-triazole-5-carboxamide
CID 103886008
N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide
CID 67183318
N-(2-amino-2-cyclopropylethyl)-1H-1,2,4-triazole-5-carboxamide
CID 115301074
N-[(2R)-2-ethylhexyl]-1H-1,2,4-triazole-5-carboxamide
CID 2174349
1H-1,2,4-triazole-5-carbohydrazide
CID 2760675
2-hydroxy-4-(1H-1,2,4-triazole-5-carbonylamino)butanoic acid
CID 107831797
2-[[2-(1H-1,2,4-triazole-5-carbonylamino)acetyl]amino]acetic acid
CID 63653985
N-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-carboxamide
CID 115749109
N-(3-hydroxy-2,2-dimethylpropyl)-1H-1,2,4-triazole-5-carboxamide
CID 115283707
N-[(E)-pent-3-enyl]-1H-1,2,4-triazole-5-carboxamide
CID 115749138
N-[2-[butan-2-yl(methyl)amino]ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 103822634

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-1H-1,2,4-triazole-5-carboxamide (CID 115283347) is N-(2,2-difluoroethyl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-1H-1,2,4-triazole-5-carboxamide is O=C(NCC(F)F)c1ncn[nH]1.
What is the InChIKey of N-(2,2-difluoroethyl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is DGBJYWXEOIWLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F2N4O/c6-3(7)1-8-5(12)4-9-2-10-11-4/h2-3H,1H2,(H,8,12)(H,9,10,11).
What are the key properties of N-(2,2-difluoroethyl)-1H-1,2,4-triazole-5-carboxamide?
N-(2,2-difluoroethyl)-1H-1,2,4-triazole-5-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)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 115283347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).