3-chloro-N-[1-[2-(N-ethoxy-C-methylcarbonimidoyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide

C16H17ClF3N5O2 — CID 166473563

IUPAC3-chloro-N-[1-[2-(N-ethoxy-C-methylcarbonimidoyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
SMILESCCON=C(C)n1ncnc1C(C)NC(=O)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C16H17ClF3N5O2/c1-4-27-24-10(3)25-14(21-8-22-25)9(2)23-15(26)11-5-12(16(18,19)20)7-13(17)6-11/h5-9H,4H2,1-3H3,(H,23,26)
InChIKeyWDTQQGGTKNFGQW-UHFFFAOYSA-N
MW403.79 g/mol
LogP3.66
Rot. Bonds5

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

3-chloro-N-[1-[2-(N-ethoxy-C-methylcarbonimidoyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 166473563) has the molecular formula C16H17ClF3N5O2 and a molecular weight of 403.79 g/mol. Its IUPAC name is 3-chloro-N-[1-[2-(N-ethoxy-C-methylcarbonimidoyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[1-[2-(N-ethoxy-C-methylcarbonimidoyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
PubChem CID166473563
Molecular FormulaC16H17ClF3N5O2
Molecular Weight403.79 g/mol
Exact Mass403.10
IUPAC Name3-chloro-N-[1-[2-(N-ethoxy-C-methylcarbonimidoyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
SMILESCCON=C(C)n1ncnc1C(C)NC(=O)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C16H17ClF3N5O2/c1-4-27-24-10(3)25-14(21-8-22-25)9(2)23-15(26)11-5-12(16(18,19)20)7-13(17)6-11/h5-9H,4H2,1-3H3,(H,23,26)
InChIKeyWDTQQGGTKNFGQW-UHFFFAOYSA-N
XLogP3.66
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.79
LogP ≤ 53.66
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[1-[2-(C-methyl-N-phenoxycarbonimidoyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 166473566
N-[1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 166473565
3-chloro-N-[1-(2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 155434448
6-[5-[(1S)-1-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]-N-ethylpyridine-3-carboxamide
CID 148709533
3-chloro-N-[(1S)-1-[2-[5-(propanoylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 162496281
3-chloro-N-[(1S)-1-[2-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 147677400
3-chloro-N-[(1S)-1-[2-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
CID 160601467
3-chloro-N-[(1S)-1-[2-[5-[[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]methyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 167507596
3-chloro-N-[(1S)-1-[2-[5-(4,4,4-trifluorobutoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
CID 163552685
3-chloro-N-[(1S)-1-[2-[5-[(4-fluorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
CID 163513988
3-chloro-N-[(1S)-1-[2-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]propyl]-5-(trifluoromethyl)benzamide
CID 164936072
3-chloro-5-methylsulfonyl-N-[(1R)-1-[2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide;sulfane
CID 157446243

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[2-(N-ethoxy-C-methylcarbonimidoyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-chloro-N-[1-[2-(N-ethoxy-C-methylcarbonimidoyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide (CID 166473563) is 3-chloro-N-[1-[2-(N-ethoxy-C-methylcarbonimidoyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-chloro-N-[1-[2-(N-ethoxy-C-methylcarbonimidoyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-chloro-N-[1-[2-(N-ethoxy-C-methylcarbonimidoyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide is CCON=C(C)n1ncnc1C(C)NC(=O)c1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 3-chloro-N-[1-[2-(N-ethoxy-C-methylcarbonimidoyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is WDTQQGGTKNFGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N5O2/c1-4-27-24-10(3)25-14(21-8-22-25)9(2)23-15(26)11-5-12(16(18,19)20)7-13(17)6-11/h5-9H,4H2,1-3H3,(H,23,26).
What are the key properties of 3-chloro-N-[1-[2-(N-ethoxy-C-methylcarbonimidoyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide?
3-chloro-N-[1-[2-(N-ethoxy-C-methylcarbonimidoyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 403.79 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[2-(N-ethoxy-C-methylcarbonimidoyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166473563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).