(2S)-2-(1,2,4-triazol-1-yl)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]propanamide

C14H17F3N6O — CID 94026449

IUPAC(2S)-2-(1,2,4-triazol-1-yl)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]propanamide
SMILESC[C@@H](C(=O)NCCCNc1ccc(C(F)(F)F)cn1)n1cncn1
InChIInChI=1S/C14H17F3N6O/c1-10(23-9-18-8-22-23)13(24)20-6-2-5-19-12-4-3-11(7-21-12)14(15,16)17/h3-4,7-10H,2,5-6H2,1H3,(H,19,21)(H,20,24)/t10-/m0/s1
InChIKeyISAUDLFCMDHHMN-JTQLQIEISA-N
MW342.33 g/mol
LogP1.87
Rot. Bonds7

About (2S)-2-(1,2,4-triazol-1-yl)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]propanamide

(2S)-2-(1,2,4-triazol-1-yl)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]propanamide (PubChem CID 94026449) has the molecular formula C14H17F3N6O and a molecular weight of 342.33 g/mol. Its IUPAC name is (2S)-2-(1,2,4-triazol-1-yl)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(1,2,4-triazol-1-yl)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]propanamide
PubChem CID94026449
Molecular FormulaC14H17F3N6O
Molecular Weight342.33 g/mol
Exact Mass342.14
IUPAC Name(2S)-2-(1,2,4-triazol-1-yl)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]propanamide
SMILESC[C@@H](C(=O)NCCCNc1ccc(C(F)(F)F)cn1)n1cncn1
InChIInChI=1S/C14H17F3N6O/c1-10(23-9-18-8-22-23)13(24)20-6-2-5-19-12-4-3-11(7-21-12)14(15,16)17/h3-4,7-10H,2,5-6H2,1H3,(H,19,21)(H,20,24)/t10-/m0/s1
InChIKeyISAUDLFCMDHHMN-JTQLQIEISA-N
XLogP1.87
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,2,4-triazol-1-yl)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]propanamide?
The IUPAC name of (2S)-2-(1,2,4-triazol-1-yl)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]propanamide (CID 94026449) is (2S)-2-(1,2,4-triazol-1-yl)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]propanamide.
What is the SMILES notation for (2S)-2-(1,2,4-triazol-1-yl)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]propanamide?
The canonical SMILES for (2S)-2-(1,2,4-triazol-1-yl)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]propanamide is C[C@@H](C(=O)NCCCNc1ccc(C(F)(F)F)cn1)n1cncn1.
What is the InChIKey of (2S)-2-(1,2,4-triazol-1-yl)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]propanamide?
The InChIKey is ISAUDLFCMDHHMN-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17F3N6O/c1-10(23-9-18-8-22-23)13(24)20-6-2-5-19-12-4-3-11(7-21-12)14(15,16)17/h3-4,7-10H,2,5-6H2,1H3,(H,19,21)(H,20,24)/t10-/m0/s1.
What are the key properties of (2S)-2-(1,2,4-triazol-1-yl)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]propanamide?
(2S)-2-(1,2,4-triazol-1-yl)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]propanamide has a molecular weight of 342.33 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,2,4-triazol-1-yl)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]propanamide is sourced from PubChem (CID 94026449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).