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

C20H17ClF3N5O2 — CID 166473566

IUPAC3-chloro-N-[1-[2-(C-methyl-N-phenoxycarbonimidoyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
SMILESCC(=NOc1ccccc1)n1ncnc1C(C)NC(=O)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C20H17ClF3N5O2/c1-12(27-19(30)14-8-15(20(22,23)24)10-16(21)9-14)18-25-11-26-29(18)13(2)28-31-17-6-4-3-5-7-17/h3-12H,1-2H3,(H,27,30)
InChIKeyMTMMESSXDDEOQC-UHFFFAOYSA-N
MW451.84 g/mol
LogP4.70
Rot. Bonds5

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

3-chloro-N-[1-[2-(C-methyl-N-phenoxycarbonimidoyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 166473566) has the molecular formula C20H17ClF3N5O2 and a molecular weight of 451.84 g/mol. Its IUPAC name is 3-chloro-N-[1-[2-(C-methyl-N-phenoxycarbonimidoyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[1-[2-(C-methyl-N-phenoxycarbonimidoyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
PubChem CID166473566
Molecular FormulaC20H17ClF3N5O2
Molecular Weight451.84 g/mol
Exact Mass451.10
IUPAC Name3-chloro-N-[1-[2-(C-methyl-N-phenoxycarbonimidoyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
SMILESCC(=NOc1ccccc1)n1ncnc1C(C)NC(=O)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C20H17ClF3N5O2/c1-12(27-19(30)14-8-15(20(22,23)24)10-16(21)9-14)18-25-11-26-29(18)13(2)28-31-17-6-4-3-5-7-17/h3-12H,1-2H3,(H,27,30)
InChIKeyMTMMESSXDDEOQC-UHFFFAOYSA-N
XLogP4.70
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.84
LogP ≤ 54.70
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-(N-ethoxy-C-methylcarbonimidoyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 166473563
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
3-chloro-N-[(1S)-1-[2-[5-[(2-chlorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
CID 163485794
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-[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-[5-(propanoylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 162496281
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
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-[(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-[(1-chlorocyclopropanecarbonyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
CID 163958774
3-chloro-N-[(2S,3S)-3-[2-(5-pyrazol-1-yl-2-pyridinyl)-1,2,4-triazol-3-yl]butan-2-yl]-5-(trifluoromethyl)benzamide
CID 174108941

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[2-(C-methyl-N-phenoxycarbonimidoyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-chloro-N-[1-[2-(C-methyl-N-phenoxycarbonimidoyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide (CID 166473566) is 3-chloro-N-[1-[2-(C-methyl-N-phenoxycarbonimidoyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-chloro-N-[1-[2-(C-methyl-N-phenoxycarbonimidoyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-chloro-N-[1-[2-(C-methyl-N-phenoxycarbonimidoyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide is CC(=NOc1ccccc1)n1ncnc1C(C)NC(=O)c1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 3-chloro-N-[1-[2-(C-methyl-N-phenoxycarbonimidoyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is MTMMESSXDDEOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5O2/c1-12(27-19(30)14-8-15(20(22,23)24)10-16(21)9-14)18-25-11-26-29(18)13(2)28-31-17-6-4-3-5-7-17/h3-12H,1-2H3,(H,27,30).
What are the key properties of 3-chloro-N-[1-[2-(C-methyl-N-phenoxycarbonimidoyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide?
3-chloro-N-[1-[2-(C-methyl-N-phenoxycarbonimidoyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 451.84 g/mol, XLogP of 4.70, 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-(C-methyl-N-phenoxycarbonimidoyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166473566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).