4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide

C5H5F3N4O — CID 67183316

IUPAC4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1nncn1CC(F)(F)F
InChIInChI=1S/C5H5F3N4O/c6-5(7,8)1-12-2-10-11-4(12)3(9)13/h2H,1H2,(H2,9,13)
InChIKeyQKLQPNPIULLFKX-UHFFFAOYSA-N
MW194.12 g/mol
LogP-0.06
Rot. Bonds2

About 4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide

4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 67183316) has the molecular formula C5H5F3N4O and a molecular weight of 194.12 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
PubChem CID67183316
Molecular FormulaC5H5F3N4O
Molecular Weight194.12 g/mol
Exact Mass194.04
IUPAC Name4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1nncn1CC(F)(F)F
InChIInChI=1S/C5H5F3N4O/c6-5(7,8)1-12-2-10-11-4(12)3(9)13/h2H,1H2,(H2,9,13)
InChIKeyQKLQPNPIULLFKX-UHFFFAOYSA-N
XLogP-0.06
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.12
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,2,2-Trifluoroethyl)-4H-1,2,4-triazole-3-carbaldehyde
CID 83875032
2-[3-(Trifluoromethyl)-1,2,4-triazol-4-yl]acetamide
CID 54067350
N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide
CID 67183318
N-(2-fluoroethyl)-2-methyl-1,2,4-triazole-3-carboxamide
CID 88396662
2-ethyl-N-(2-fluoroethyl)-1,2,4-triazole-3-carboxamide
CID 91600834
2-[5-Methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetamide
CID 117913565
4-(2,2,2-Trifluoroethyl)-1,2,4-triazole-3-carbohydrazide
CID 140550095
1-[(2,2-Difluorocyclopropyl)methyl]-1,2,4-triazole-3-carboxamide
CID 150815057
1-(3,3,3-Trifluoropropyl)-1,2,4-triazole-3-carboxamide
CID 159716903
4-(2,2,3,3,3-Pentafluoropropyl)-1,2,4-triazole-3-carboxamide
CID 169094234
2-(2,2-Difluoropropyl)-1,2,4-triazole-3-carboxamide
CID 175864468
2-(1,1-Difluoropropan-2-yl)-1,2,4-triazole-3-carboxamide
CID 175864486

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (CID 67183316) is 4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is NC(=O)c1nncn1CC(F)(F)F.
What is the InChIKey of 4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is QKLQPNPIULLFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N4O/c6-5(7,8)1-12-2-10-11-4(12)3(9)13/h2H,1H2,(H2,9,13).
What are the key properties of 4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?
4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 194.12 g/mol, XLogP of -0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 67183316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).