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

C17H10F3N7O2S — CID 156744685

IUPAC3-cyano-N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide
SMILESC[C@H](NC(=O)c1cc(C#N)cc(OC(F)(F)F)c1)c1ncnn1-c1ncc(C#N)s1
InChIInChI=1S/C17H10F3N7O2S/c1-9(14-24-8-25-27(14)16-23-7-13(6-22)30-16)26-15(28)11-2-10(5-21)3-12(4-11)29-17(18,19)20/h2-4,7-9H,1H3,(H,26,28)/t9-/m0/s1
InChIKeyUYCVXJYBMDRVFF-VIFPVBQESA-N
MW433.38 g/mol
LogP2.86
Rot. Bonds5

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

3-cyano-N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide (PubChem CID 156744685) has the molecular formula C17H10F3N7O2S and a molecular weight of 433.38 g/mol. Its IUPAC name is 3-cyano-N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name3-cyano-N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide
PubChem CID156744685
Molecular FormulaC17H10F3N7O2S
Molecular Weight433.38 g/mol
Exact Mass433.06
IUPAC Name3-cyano-N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide
SMILESC[C@H](NC(=O)c1cc(C#N)cc(OC(F)(F)F)c1)c1ncnn1-c1ncc(C#N)s1
InChIInChI=1S/C17H10F3N7O2S/c1-9(14-24-8-25-27(14)16-23-7-13(6-22)30-16)26-15(28)11-2-10(5-21)3-12(4-11)29-17(18,19)20/h2-4,7-9H,1H3,(H,26,28)/t9-/m0/s1
InChIKeyUYCVXJYBMDRVFF-VIFPVBQESA-N
XLogP2.86
TPSA129.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-chloro-5-[chloro(difluoro)methyl]-N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 156744731
N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-(difluoromethoxy)-5-methylbenzamide;ethane
CID 156744783
3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide;sulfane
CID 163864970
3-bromo-N-[(1S)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide
CID 164935967
N-cyclopropyl-2-[5-[(1S)-1-[[3-cyclopropyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide
CID 156744692
CID 156744750
CID 156744750
1-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-[2,4-dichloro-5-(trifluoromethyl)phenyl]urea
CID 171409198
3-cyano-N-[(1S)-1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 135185441
2-(5-propan-2-yl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbonitrile
CID 164588884
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-fluoro-5-(trifluoromethyl)benzamide;sulfane
CID 163604754
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)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide
CID 164930629

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide?
The IUPAC name of 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) is 3-cyano-N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for 3-cyano-N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide?
The canonical SMILES for 3-cyano-N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide is C[C@H](NC(=O)c1cc(C#N)cc(OC(F)(F)F)c1)c1ncnn1-c1ncc(C#N)s1.
What is the InChIKey of 3-cyano-N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide?
The InChIKey is UYCVXJYBMDRVFF-VIFPVBQESA-N. The full InChI is InChI=1S/C17H10F3N7O2S/c1-9(14-24-8-25-27(14)16-23-7-13(6-22)30-16)26-15(28)11-2-10(5-21)3-12(4-11)29-17(18,19)20/h2-4,7-9H,1H3,(H,26,28)/t9-/m0/s1.
What are the key properties of 3-cyano-N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide?
3-cyano-N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide has a molecular weight of 433.38 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 156744685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).