3-amino-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide

C8H12F3N5O — CID 62792993

IUPAC3-amino-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide
SMILESCC(C)N(CC(F)(F)F)C(=O)c1nc(N)n[nH]1
InChIInChI=1S/C8H12F3N5O/c1-4(2)16(3-8(9,10)11)6(17)5-13-7(12)15-14-5/h4H,3H2,1-2H3,(H3,12,13,14,15)
InChIKeyOCODKIYBWITWGF-UHFFFAOYSA-N
MW251.21 g/mol
LogP0.80
Rot. Bonds3

About 3-amino-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide

3-amino-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 62792993) has the molecular formula C8H12F3N5O and a molecular weight of 251.21 g/mol. Its IUPAC name is 3-amino-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID62792993
Molecular FormulaC8H12F3N5O
Molecular Weight251.21 g/mol
Exact Mass251.10
IUPAC Name3-amino-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide
SMILESCC(C)N(CC(F)(F)F)C(=O)c1nc(N)n[nH]1
InChIInChI=1S/C8H12F3N5O/c1-4(2)16(3-8(9,10)11)6(17)5-13-7(12)15-14-5/h4H,3H2,1-2H3,(H3,12,13,14,15)
InChIKeyOCODKIYBWITWGF-UHFFFAOYSA-N
XLogP0.80
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N,5-di(propan-2-yl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide
CID 62075087
3-amino-N-ethyl-N-[1-(4-fluorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 62794704
4-amino-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxamide
CID 55135044
3-amino-N-methyl-N-(3-methylbutyl)-1H-1,2,4-triazole-5-carboxamide
CID 62793340
3-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)-1H-1,2,4-triazole-5-carboxamide
CID 79376768
2-(aminomethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
CID 66377464
2,6-dichloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 113228638
3-amino-N-[(2S)-2-hydroxypropyl]-1H-1,2,4-triazole-5-carboxamide
CID 94599693
5-amino-2,4-difluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide
CID 61109258
6-bromo-N-propan-2-yl-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 103889742
3-amino-N-(2-methylsulfonylethyl)-1H-1,2,4-triazole-5-carboxamide
CID 62807194
7-amino-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide
CID 63117962

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide (CID 62792993) is 3-amino-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide is CC(C)N(CC(F)(F)F)C(=O)c1nc(N)n[nH]1.
What is the InChIKey of 3-amino-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is OCODKIYBWITWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N5O/c1-4(2)16(3-8(9,10)11)6(17)5-13-7(12)15-14-5/h4H,3H2,1-2H3,(H3,12,13,14,15).
What are the key properties of 3-amino-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 251.21 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 62792993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).