N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,4,5-trifluorobenzamide

C17H11F3N6O — CID 162496253

IUPACN-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,4,5-trifluorobenzamide
SMILESC[C@H](NC(=O)c1cc(F)c(F)c(F)c1)c1ncnn1-c1ccc(C#N)cn1
InChIInChI=1S/C17H11F3N6O/c1-9(25-17(27)11-4-12(18)15(20)13(19)5-11)16-23-8-24-26(16)14-3-2-10(6-21)7-22-14/h2-5,7-9H,1H3,(H,25,27)/t9-/m0/s1
InChIKeyYSPDQDPCEMGGME-VIFPVBQESA-N
MW372.31 g/mol
LogP2.44
Rot. Bonds4

About N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,4,5-trifluorobenzamide

N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,4,5-trifluorobenzamide (PubChem CID 162496253) has the molecular formula C17H11F3N6O and a molecular weight of 372.31 g/mol. Its IUPAC name is N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,4,5-trifluorobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,4,5-trifluorobenzamide
PubChem CID162496253
Molecular FormulaC17H11F3N6O
Molecular Weight372.31 g/mol
Exact Mass372.09
IUPAC NameN-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,4,5-trifluorobenzamide
SMILESC[C@H](NC(=O)c1cc(F)c(F)c(F)c1)c1ncnn1-c1ccc(C#N)cn1
InChIInChI=1S/C17H11F3N6O/c1-9(25-17(27)11-4-12(18)15(20)13(19)5-11)16-23-8-24-26(16)14-3-2-10(6-21)7-22-14/h2-5,7-9H,1H3,(H,25,27)/t9-/m0/s1
InChIKeyYSPDQDPCEMGGME-VIFPVBQESA-N
XLogP2.44
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 162496214
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-fluoro-5-(trifluoromethyl)benzamide;sulfane
CID 163604754
3-bromo-5-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 146486802
3-bromo-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-propan-2-yloxybenzamide
CID 164935942
3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide;sulfane
CID 163864970
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(difluoromethoxy)benzamide
CID 164930573
3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide
CID 164930561
6-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]pyridine-2-carboxamide
CID 164935954
N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-2,3-bis(trifluoromethyl)-2,3-dihydropyridine-5-carboxamide
CID 166878647
N-[(1R)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide;sulfane
CID 161132358
3-cyano-N-[(1S)-1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 135185441
3-bromo-5-cyano-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 164936065

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,4,5-trifluorobenzamide?
The IUPAC name of N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,4,5-trifluorobenzamide (CID 162496253) is N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,4,5-trifluorobenzamide.
What is the SMILES notation for N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,4,5-trifluorobenzamide?
The canonical SMILES for N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,4,5-trifluorobenzamide is C[C@H](NC(=O)c1cc(F)c(F)c(F)c1)c1ncnn1-c1ccc(C#N)cn1.
What is the InChIKey of N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,4,5-trifluorobenzamide?
The InChIKey is YSPDQDPCEMGGME-VIFPVBQESA-N. The full InChI is InChI=1S/C17H11F3N6O/c1-9(25-17(27)11-4-12(18)15(20)13(19)5-11)16-23-8-24-26(16)14-3-2-10(6-21)7-22-14/h2-5,7-9H,1H3,(H,25,27)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,4,5-trifluorobenzamide?
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,4,5-trifluorobenzamide has a molecular weight of 372.31 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,4,5-trifluorobenzamide is sourced from PubChem (CID 162496253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).