N-[1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide

C15H13F6N5O2 — CID 166473565

IUPACN-[1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESC/C(=N\O)n1ncnc1C(C)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H13F6N5O2/c1-7(12-22-6-23-26(12)8(2)25-28)24-13(27)9-3-10(14(16,17)18)5-11(4-9)15(19,20)21/h3-7,28H,1-2H3,(H,24,27)/b25-8+
InChIKeyOYBFBWSXGJTEDY-ZNLRHDTNSA-N
MW409.29 g/mol
LogP3.46
Rot. Bonds3

About N-[1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide

N-[1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 166473565) has the molecular formula C15H13F6N5O2 and a molecular weight of 409.29 g/mol. Its IUPAC name is N-[1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID166473565
Molecular FormulaC15H13F6N5O2
Molecular Weight409.29 g/mol
Exact Mass409.10
IUPAC NameN-[1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESC/C(=N\O)n1ncnc1C(C)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H13F6N5O2/c1-7(12-22-6-23-26(12)8(2)25-28)24-13(27)9-3-10(14(16,17)18)5-11(4-9)15(19,20)21/h3-7,28H,1-2H3,(H,24,27)/b25-8+
InChIKeyOYBFBWSXGJTEDY-ZNLRHDTNSA-N
XLogP3.46
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[1-[2-(N-ethoxy-C-methylcarbonimidoyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 166473563
3-chloro-N-[1-[2-(C-methyl-N-phenoxycarbonimidoyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 166473566
3-methyl-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 135195146
N-[(1S)-1-[2-[5-[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 167507575
N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 172562978
3-chloro-N-[1-(2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 155434448
N-[(1S)-1-[2-(5-amino-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 162496216
N-[1-[2-(3,5-difluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxy-5-(trifluoromethyl)benzamide
CID 166878645
N-[(1S)-1-[2-(3,5-difluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxy-5-(trifluoromethyl)benzamide;sulfane
CID 163648730
3-chloro-N-[(1S)-1-[2-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
CID 160601467
6-[5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 169318275
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-fluoro-5-(trifluoromethyl)benzamide;sulfane
CID 163604754

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide (CID 166473565) is N-[1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide is C/C(=N\O)n1ncnc1C(C)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is OYBFBWSXGJTEDY-ZNLRHDTNSA-N. The full InChI is InChI=1S/C15H13F6N5O2/c1-7(12-22-6-23-26(12)8(2)25-28)24-13(27)9-3-10(14(16,17)18)5-11(4-9)15(19,20)21/h3-7,28H,1-2H3,(H,24,27)/b25-8+.
What are the key properties of N-[1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
N-[1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 409.29 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 166473565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).