N-butyl-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide

C9H13F3N4O — CID 78983200

IUPACN-butyl-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide
SMILESCCCCN(CC(F)(F)F)C(=O)c1cn[nH]n1
InChIInChI=1S/C9H13F3N4O/c1-2-3-4-16(6-9(10,11)12)8(17)7-5-13-15-14-7/h5H,2-4,6H2,1H3,(H,13,14,15)
InChIKeySLGOWGPPIQHDKY-UHFFFAOYSA-N
MW250.22 g/mol
LogP1.61
Rot. Bonds5

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

N-butyl-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide (PubChem CID 78983200) has the molecular formula C9H13F3N4O and a molecular weight of 250.22 g/mol. Its IUPAC name is N-butyl-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide
PubChem CID78983200
Molecular FormulaC9H13F3N4O
Molecular Weight250.22 g/mol
Exact Mass250.10
IUPAC NameN-butyl-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide
SMILESCCCCN(CC(F)(F)F)C(=O)c1cn[nH]n1
InChIInChI=1S/C9H13F3N4O/c1-2-3-4-16(6-9(10,11)12)8(17)7-5-13-15-14-7/h5H,2-4,6H2,1H3,(H,13,14,15)
InChIKeySLGOWGPPIQHDKY-UHFFFAOYSA-N
XLogP1.61
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide?
The IUPAC name of N-butyl-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide (CID 78983200) is N-butyl-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for N-butyl-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide?
The canonical SMILES for N-butyl-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide is CCCCN(CC(F)(F)F)C(=O)c1cn[nH]n1.
What is the InChIKey of N-butyl-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide?
The InChIKey is SLGOWGPPIQHDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O/c1-2-3-4-16(6-9(10,11)12)8(17)7-5-13-15-14-7/h5H,2-4,6H2,1H3,(H,13,14,15).
What are the key properties of N-butyl-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide?
N-butyl-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide has a molecular weight of 250.22 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 78983200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).