(2S)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-2-(2,2,2-trifluoroethoxy)propanamide

C13H14F3N5O2 — CID 94026273

IUPAC(2S)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-2-(2,2,2-trifluoroethoxy)propanamide
SMILESC[C@H](OCC(F)(F)F)C(=O)NCc1ccc(-n2cncn2)nc1
InChIInChI=1S/C13H14F3N5O2/c1-9(23-6-13(14,15)16)12(22)19-5-10-2-3-11(18-4-10)21-8-17-7-20-21/h2-4,7-9H,5-6H2,1H3,(H,19,22)/t9-/m0/s1
InChIKeyATBLMRNETFIBCH-VIFPVBQESA-N
MW329.28 g/mol
LogP1.25
Rot. Bonds6

About (2S)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-2-(2,2,2-trifluoroethoxy)propanamide

(2S)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-2-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 94026273) has the molecular formula C13H14F3N5O2 and a molecular weight of 329.28 g/mol. Its IUPAC name is (2S)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-2-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-2-(2,2,2-trifluoroethoxy)propanamide
PubChem CID94026273
Molecular FormulaC13H14F3N5O2
Molecular Weight329.28 g/mol
Exact Mass329.11
IUPAC Name(2S)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-2-(2,2,2-trifluoroethoxy)propanamide
SMILESC[C@H](OCC(F)(F)F)C(=O)NCc1ccc(-n2cncn2)nc1
InChIInChI=1S/C13H14F3N5O2/c1-9(23-6-13(14,15)16)12(22)19-5-10-2-3-11(18-4-10)21-8-17-7-20-21/h2-4,7-9H,5-6H2,1H3,(H,19,22)/t9-/m0/s1
InChIKeyATBLMRNETFIBCH-VIFPVBQESA-N
XLogP1.25
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-2-(2,2,2-trifluoroethoxy)propanamide with MolForge

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Related Compounds

(2S)-N-[(6-methyl-3-pyridinyl)methyl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 94204725
2-(benzimidazol-1-yl)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]propanamide
CID 47057339
1-[(2R)-1-morpholin-4-ylpropan-2-yl]-3-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 95124262
(2R)-2-methyl-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]butanamide
CID 25349453
(2S)-2-methyl-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]butanamide
CID 25349454
N-[(6-propan-2-yloxy-3-pyridinyl)methyl]-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide
CID 51091815
1-(2,2,6,6-tetramethylpiperidin-4-yl)-3-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 167749837
3-amino-2-methyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]propanamide
CID 62669805
4-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]chromene-2-carboxamide
CID 47036236
(2S)-2-(2-methylpropoxy)-N-[(6-methyl-3-pyridinyl)methyl]propanamide
CID 94182165
(2R)-2-[(3-methoxyphenyl)methoxy]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]propanamide
CID 51943718
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate
CID 167869416

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-2-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of (2S)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-2-(2,2,2-trifluoroethoxy)propanamide (CID 94026273) is (2S)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-2-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for (2S)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-2-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for (2S)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-2-(2,2,2-trifluoroethoxy)propanamide is C[C@H](OCC(F)(F)F)C(=O)NCc1ccc(-n2cncn2)nc1.
What is the InChIKey of (2S)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-2-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is ATBLMRNETFIBCH-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14F3N5O2/c1-9(23-6-13(14,15)16)12(22)19-5-10-2-3-11(18-4-10)21-8-17-7-20-21/h2-4,7-9H,5-6H2,1H3,(H,19,22)/t9-/m0/s1.
What are the key properties of (2S)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-2-(2,2,2-trifluoroethoxy)propanamide?
(2S)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-2-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 329.28 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-2-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 94026273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).