3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,2,2-trifluoroethyl)benzamide

C13H10F3N7O — CID 169344516

IUPAC3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
SMILESN#CC(=CNc1cccc(C(=O)NCC(F)(F)F)c1)c1nn[nH]n1
InChIInChI=1S/C13H10F3N7O/c14-13(15,16)7-19-12(24)8-2-1-3-10(4-8)18-6-9(5-17)11-20-22-23-21-11/h1-4,6,18H,7H2,(H,19,24)(H,20,21,22,23)
InChIKeyBXYHSLAQMUVVNA-UHFFFAOYSA-N
MW337.27 g/mol
LogP1.47
Rot. Bonds5

About 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,2,2-trifluoroethyl)benzamide

3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 169344516) has the molecular formula C13H10F3N7O and a molecular weight of 337.27 g/mol. Its IUPAC name is 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID169344516
Molecular FormulaC13H10F3N7O
Molecular Weight337.27 g/mol
Exact Mass337.09
IUPAC Name3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
SMILESN#CC(=CNc1cccc(C(=O)NCC(F)(F)F)c1)c1nn[nH]n1
InChIInChI=1S/C13H10F3N7O/c14-13(15,16)7-19-12(24)8-2-1-3-10(4-8)18-6-9(5-17)11-20-22-23-21-11/h1-4,6,18H,7H2,(H,19,24)(H,20,21,22,23)
InChIKeyBXYHSLAQMUVVNA-UHFFFAOYSA-N
XLogP1.47
TPSA119.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,2,2-trifluoroethyl)benzamide (CID 169344516) is 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,2,2-trifluoroethyl)benzamide is N#CC(=CNc1cccc(C(=O)NCC(F)(F)F)c1)c1nn[nH]n1.
What is the InChIKey of 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is BXYHSLAQMUVVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N7O/c14-13(15,16)7-19-12(24)8-2-1-3-10(4-8)18-6-9(5-17)11-20-22-23-21-11/h1-4,6,18H,7H2,(H,19,24)(H,20,21,22,23).
What are the key properties of 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 337.27 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 169344516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).