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

C16H12FN7O — CID 135185441

IUPAC3-cyano-N-[(1S)-1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESC[C@H](NC(=O)c1cccc(C#N)c1)c1ncnn1-c1ncc(F)cn1
InChIInChI=1S/C16H12FN7O/c1-10(23-15(25)12-4-2-3-11(5-12)6-18)14-21-9-22-24(14)16-19-7-13(17)8-20-16/h2-5,7-10H,1H3,(H,23,25)/t10-/m0/s1
InChIKeyLDSWLOIXJUACAM-JTQLQIEISA-N
MW337.32 g/mol
LogP1.56
Rot. Bonds4

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

3-cyano-N-[(1S)-1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 135185441) has the molecular formula C16H12FN7O and a molecular weight of 337.32 g/mol. Its IUPAC name is 3-cyano-N-[(1S)-1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[(1S)-1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID135185441
Molecular FormulaC16H12FN7O
Molecular Weight337.32 g/mol
Exact Mass337.11
IUPAC Name3-cyano-N-[(1S)-1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESC[C@H](NC(=O)c1cccc(C#N)c1)c1ncnn1-c1ncc(F)cn1
InChIInChI=1S/C16H12FN7O/c1-10(23-15(25)12-4-2-3-11(5-12)6-18)14-21-9-22-24(14)16-19-7-13(17)8-20-16/h2-5,7-10H,1H3,(H,23,25)/t10-/m0/s1
InChIKeyLDSWLOIXJUACAM-JTQLQIEISA-N
XLogP1.56
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,4,5-trifluorobenzamide
CID 162496253
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-fluoro-5-(trifluoromethyl)benzamide;sulfane
CID 163604754
3-cyano-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 135185436
3,5-dichloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 162496214
3-cyano-N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide
CID 156744685
3-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 42959635
3-bromo-N-[(1S)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide
CID 164935967
3-cyclopropyl-5-fluoro-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide;sulfane
CID 162169965
3-cyano-5-fluoro-N-[(1S)-1-[5-(methylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 156721555
3-cyano-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 28831529
3-cyano-N-(2,4-dimethylpentan-3-yl)benzamide
CID 24961543
3-cyano-N-[1-(4-methylphenyl)ethyl]benzamide
CID 60739766

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(1S)-1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 3-cyano-N-[(1S)-1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide (CID 135185441) is 3-cyano-N-[(1S)-1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 3-cyano-N-[(1S)-1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 3-cyano-N-[(1S)-1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide is C[C@H](NC(=O)c1cccc(C#N)c1)c1ncnn1-c1ncc(F)cn1.
What is the InChIKey of 3-cyano-N-[(1S)-1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is LDSWLOIXJUACAM-JTQLQIEISA-N. The full InChI is InChI=1S/C16H12FN7O/c1-10(23-15(25)12-4-2-3-11(5-12)6-18)14-21-9-22-24(14)16-19-7-13(17)8-20-16/h2-5,7-10H,1H3,(H,23,25)/t10-/m0/s1.
What are the key properties of 3-cyano-N-[(1S)-1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide?
3-cyano-N-[(1S)-1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 337.32 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(1S)-1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 135185441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).