1-methyl-N-(2,2,2-trifluoroethyl)triazole-4-carboxamide

C6H7F3N4O — CID 45497208

IUPAC1-methyl-N-(2,2,2-trifluoroethyl)triazole-4-carboxamide
SMILESCn1cc(C(=O)NCC(F)(F)F)nn1
InChIInChI=1S/C6H7F3N4O/c1-13-2-4(11-12-13)5(14)10-3-6(7,8)9/h2H,3H2,1H3,(H,10,14)
InChIKeyJEQYVNKSOKRDOH-UHFFFAOYSA-N
MW208.14 g/mol
LogP0.11
Rot. Bonds2

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

1-methyl-N-(2,2,2-trifluoroethyl)triazole-4-carboxamide (PubChem CID 45497208) has the molecular formula C6H7F3N4O and a molecular weight of 208.14 g/mol. Its IUPAC name is 1-methyl-N-(2,2,2-trifluoroethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(2,2,2-trifluoroethyl)triazole-4-carboxamide
PubChem CID45497208
Molecular FormulaC6H7F3N4O
Molecular Weight208.14 g/mol
Exact Mass208.06
IUPAC Name1-methyl-N-(2,2,2-trifluoroethyl)triazole-4-carboxamide
SMILESCn1cc(C(=O)NCC(F)(F)F)nn1
InChIInChI=1S/C6H7F3N4O/c1-13-2-4(11-12-13)5(14)10-3-6(7,8)9/h2H,3H2,1H3,(H,10,14)
InChIKeyJEQYVNKSOKRDOH-UHFFFAOYSA-N
XLogP0.11
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.14
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Methyl-1H-1,2,3-triazole-4-carboxamide
CID 21828989
1-(2,2-difluorocyclopropyl)-N-[1-(propan-2-yl)azetidin-3-yl]-1H-1,2,3-triazole-4-carboxamide
CID 132220021
1-cyclopropyl-N-[1-(propan-2-yl)azetidin-3-yl]-1H-1,2,3-triazole-4-carboxamide
CID 132219939
1-methyl-1H-1,2,3-triazole-4-carbohydrazide
CID 122163875
N-ethyl-1H-1,2,3-triazole-4-carboxamide
CID 53950134
1-methyl-N-{2-[4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide
CID 71793284
N-(2-aminoethyl)-1-heptyltriazole-4-carboxamide;hydrochloride
CID 137658082
1-cyclopropyl-N-(3-(dimethylamino)propyl)-1H-1,2,3-triazole-4-carboxamide
CID 132210955
1-cyclopropyl-N-(1-methylazetidin-3-yl)-1H-1,2,3-triazole-4-carboxamide
CID 132219936
1-cyclopropyl-N-(1-ethylazetidin-3-yl)-1H-1,2,3-triazole-4-carboxamide
CID 132219937
1-cyclopropyl-N-(1-propylazetidin-3-yl)-1H-1,2,3-triazole-4-carboxamide
CID 132219938
1-(azetidin-3-yl)-1H-1,2,3-triazole-4-carboxamide hydrochloride
CID 75480844

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(2,2,2-trifluoroethyl)triazole-4-carboxamide?
The IUPAC name of 1-methyl-N-(2,2,2-trifluoroethyl)triazole-4-carboxamide (CID 45497208) is 1-methyl-N-(2,2,2-trifluoroethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-(2,2,2-trifluoroethyl)triazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-(2,2,2-trifluoroethyl)triazole-4-carboxamide is Cn1cc(C(=O)NCC(F)(F)F)nn1.
What is the InChIKey of 1-methyl-N-(2,2,2-trifluoroethyl)triazole-4-carboxamide?
The InChIKey is JEQYVNKSOKRDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N4O/c1-13-2-4(11-12-13)5(14)10-3-6(7,8)9/h2H,3H2,1H3,(H,10,14).
What are the key properties of 1-methyl-N-(2,2,2-trifluoroethyl)triazole-4-carboxamide?
1-methyl-N-(2,2,2-trifluoroethyl)triazole-4-carboxamide has a molecular weight of 208.14 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(2,2,2-trifluoroethyl)triazole-4-carboxamide is sourced from PubChem (CID 45497208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).