N-tert-butyl-1-[(1S)-1-(2-fluorophenyl)ethyl]triazole-4-carboxamide

C15H19FN4O — CID 7442906

IUPACN-tert-butyl-1-[(1S)-1-(2-fluorophenyl)ethyl]triazole-4-carboxamide
SMILESC[C@@H](c1ccccc1F)n1cc(C(=O)NC(C)(C)C)nn1
InChIInChI=1S/C15H19FN4O/c1-10(11-7-5-6-8-12(11)16)20-9-13(18-19-20)14(21)17-15(2,3)4/h5-10H,1-4H3,(H,17,21)/t10-/m0/s1
InChIKeyZHEBQHYQKVELNG-JTQLQIEISA-N
MW290.34 g/mol
LogP2.55
Rot. Bonds3

About N-tert-butyl-1-[(1S)-1-(2-fluorophenyl)ethyl]triazole-4-carboxamide

N-tert-butyl-1-[(1S)-1-(2-fluorophenyl)ethyl]triazole-4-carboxamide (PubChem CID 7442906) has the molecular formula C15H19FN4O and a molecular weight of 290.34 g/mol. Its IUPAC name is N-tert-butyl-1-[(1S)-1-(2-fluorophenyl)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-[(1S)-1-(2-fluorophenyl)ethyl]triazole-4-carboxamide
PubChem CID7442906
Molecular FormulaC15H19FN4O
Molecular Weight290.34 g/mol
Exact Mass290.15
IUPAC NameN-tert-butyl-1-[(1S)-1-(2-fluorophenyl)ethyl]triazole-4-carboxamide
SMILESC[C@@H](c1ccccc1F)n1cc(C(=O)NC(C)(C)C)nn1
InChIInChI=1S/C15H19FN4O/c1-10(11-7-5-6-8-12(11)16)20-9-13(18-19-20)14(21)17-15(2,3)4/h5-10H,1-4H3,(H,17,21)/t10-/m0/s1
InChIKeyZHEBQHYQKVELNG-JTQLQIEISA-N
XLogP2.55
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-(2-fluorophenyl)ethyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
CID 7098280
1-[1-(2-fluorophenyl)ethyl]-N-(2-pyrrolidin-1-ylethyl)triazole-4-carboxamide
CID 3231011
1-[(1S)-1-(2-fluorophenyl)ethyl]-N-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 7443007
1-[1-(tert-butylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
CID 62060904
1-[(1R)-1-(2-fluorophenyl)ethyl]pyrazol-4-ol
CID 118871174
6-chloro-N-[1-(2-fluorophenyl)ethyl]pyridazine-3-carboxamide
CID 61041832
3-N,6-N-ditert-butylpyridazine-3,6-dicarboxamide
CID 139234600
tert-butyl N-[4-[1-(2-fluorophenyl)ethylamino]butan-2-yl]carbamate
CID 103901716
2-[1-(2-fluorophenyl)ethylamino]acetamide
CID 16770602
N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide
CID 99979122
tert-butyl 3-[[(1R)-1-(2-fluorophenyl)ethyl]amino]propanoate
CID 103257452
3-[1-(2-fluorophenyl)ethylamino]propanoic acid
CID 43087232

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[(1S)-1-(2-fluorophenyl)ethyl]triazole-4-carboxamide?
The IUPAC name of N-tert-butyl-1-[(1S)-1-(2-fluorophenyl)ethyl]triazole-4-carboxamide (CID 7442906) is N-tert-butyl-1-[(1S)-1-(2-fluorophenyl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for N-tert-butyl-1-[(1S)-1-(2-fluorophenyl)ethyl]triazole-4-carboxamide?
The canonical SMILES for N-tert-butyl-1-[(1S)-1-(2-fluorophenyl)ethyl]triazole-4-carboxamide is C[C@@H](c1ccccc1F)n1cc(C(=O)NC(C)(C)C)nn1.
What is the InChIKey of N-tert-butyl-1-[(1S)-1-(2-fluorophenyl)ethyl]triazole-4-carboxamide?
The InChIKey is ZHEBQHYQKVELNG-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19FN4O/c1-10(11-7-5-6-8-12(11)16)20-9-13(18-19-20)14(21)17-15(2,3)4/h5-10H,1-4H3,(H,17,21)/t10-/m0/s1.
What are the key properties of N-tert-butyl-1-[(1S)-1-(2-fluorophenyl)ethyl]triazole-4-carboxamide?
N-tert-butyl-1-[(1S)-1-(2-fluorophenyl)ethyl]triazole-4-carboxamide has a molecular weight of 290.34 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[(1S)-1-(2-fluorophenyl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 7442906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).