N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide

C9H12F3N5O2 — CID 78970338

IUPACN-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide
SMILESCN(C)C(=O)CN(CC(F)(F)F)C(=O)c1cn[nH]n1
InChIInChI=1S/C9H12F3N5O2/c1-16(2)7(18)4-17(5-9(10,11)12)8(19)6-3-13-15-14-6/h3H,4-5H2,1-2H3,(H,13,14,15)
InChIKeyLBGYBHHVWRUWOL-UHFFFAOYSA-N
MW279.22 g/mol
LogP-0.10
Rot. Bonds4

About N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide

N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide (PubChem CID 78970338) has the molecular formula C9H12F3N5O2 and a molecular weight of 279.22 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide
PubChem CID78970338
Molecular FormulaC9H12F3N5O2
Molecular Weight279.22 g/mol
Exact Mass279.09
IUPAC NameN-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide
SMILESCN(C)C(=O)CN(CC(F)(F)F)C(=O)c1cn[nH]n1
InChIInChI=1S/C9H12F3N5O2/c1-16(2)7(18)4-17(5-9(10,11)12)8(19)6-3-13-15-14-6/h3H,4-5H2,1-2H3,(H,13,14,15)
InChIKeyLBGYBHHVWRUWOL-UHFFFAOYSA-N
XLogP-0.10
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide?
The IUPAC name of N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide (CID 78970338) is N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide is CN(C)C(=O)CN(CC(F)(F)F)C(=O)c1cn[nH]n1.
What is the InChIKey of N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide?
The InChIKey is LBGYBHHVWRUWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5O2/c1-16(2)7(18)4-17(5-9(10,11)12)8(19)6-3-13-15-14-6/h3H,4-5H2,1-2H3,(H,13,14,15).
What are the key properties of N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide?
N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide has a molecular weight of 279.22 g/mol, XLogP of -0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 78970338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).