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

C5H5F3N4O — CID 67183318

IUPACN-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(NCC(F)(F)F)c1ncn[nH]1
InChIInChI=1S/C5H5F3N4O/c6-5(7,8)1-9-4(13)3-10-2-11-12-3/h2H,1H2,(H,9,13)(H,10,11,12)
InChIKeyIMLUOIKHWMIHGE-UHFFFAOYSA-N
MW194.12 g/mol
LogP0.10
Rot. Bonds2

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

N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 67183318) has the molecular formula C5H5F3N4O and a molecular weight of 194.12 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID67183318
Molecular FormulaC5H5F3N4O
Molecular Weight194.12 g/mol
Exact Mass194.04
IUPAC NameN-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(NCC(F)(F)F)c1ncn[nH]1
InChIInChI=1S/C5H5F3N4O/c6-5(7,8)1-9-4(13)3-10-2-11-12-3/h2H,1H2,(H,9,13)(H,10,11,12)
InChIKeyIMLUOIKHWMIHGE-UHFFFAOYSA-N
XLogP0.10
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.12
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-hydroxy-2,2-dimethylpropyl)-1H-1,2,4-triazole-5-carboxamide
CID 115283707
N-(2,2-difluoroethyl)-1H-1,2,4-triazole-5-carboxamide
CID 115283347
1H-1,2,4-triazole-5-carbohydrazide
CID 2760675
N-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-carboxamide
CID 115749109
N-[(2R)-2-hydroxypropyl]-1H-1,2,4-triazole-5-carboxamide
CID 103886008
N-(2-ethylbutyl)-1H-1,2,4-triazole-5-carboxamide
CID 115749130
2-[[2-(1H-1,2,4-triazole-5-carbonylamino)acetyl]amino]acetic acid
CID 63653985
N-[2-methyl-2-(3-methylphenyl)propyl]-1H-1,2,4-triazole-5-carboxamide
CID 75386126
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-1H-1,2,4-triazole-5-carboxamide
CID 115363144
N-(5-methoxypentyl)-1H-1,2,4-triazole-5-carboxamide
CID 103824779
N-(4-methylsulfanylbutyl)-1H-1,2,4-triazole-5-carboxamide
CID 115749145
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1H-1,2,4-triazole-5-carboxamide
CID 114693994

Frequently Asked Questions

What is the IUPAC name of N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide (CID 67183318) is N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide is O=C(NCC(F)(F)F)c1ncn[nH]1.
What is the InChIKey of N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is IMLUOIKHWMIHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N4O/c6-5(7,8)1-9-4(13)3-10-2-11-12-3/h2H,1H2,(H,9,13)(H,10,11,12).
What are the key properties of N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide?
N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 194.12 g/mol, XLogP of 0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 67183318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).