3-ethyl-N-[(2-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethylsulfanyl)benzamide

C18H16F3N5OS — CID 166817276

IUPAC3-ethyl-N-[(2-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethylsulfanyl)benzamide
SMILESCCc1cc(SC(F)(F)F)cc(C(=O)NCc2ncnn2-c2ccccn2)c1
InChIInChI=1S/C18H16F3N5OS/c1-2-12-7-13(9-14(8-12)28-18(19,20)21)17(27)23-10-16-24-11-25-26(16)15-5-3-4-6-22-15/h3-9,11H,2,10H2,1H3,(H,23,27)
InChIKeySWKCBNLWIKIFDH-UHFFFAOYSA-N
MW407.42 g/mol
LogP3.77
Rot. Bonds6

About 3-ethyl-N-[(2-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethylsulfanyl)benzamide

3-ethyl-N-[(2-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethylsulfanyl)benzamide (PubChem CID 166817276) has the molecular formula C18H16F3N5OS and a molecular weight of 407.42 g/mol. Its IUPAC name is 3-ethyl-N-[(2-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound Name3-ethyl-N-[(2-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethylsulfanyl)benzamide
PubChem CID166817276
Molecular FormulaC18H16F3N5OS
Molecular Weight407.42 g/mol
Exact Mass407.10
IUPAC Name3-ethyl-N-[(2-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethylsulfanyl)benzamide
SMILESCCc1cc(SC(F)(F)F)cc(C(=O)NCc2ncnn2-c2ccccn2)c1
InChIInChI=1S/C18H16F3N5OS/c1-2-12-7-13(9-14(8-12)28-18(19,20)21)17(27)23-10-16-24-11-25-26(16)15-5-3-4-6-22-15/h3-9,11H,2,10H2,1H3,(H,23,27)
InChIKeySWKCBNLWIKIFDH-UHFFFAOYSA-N
XLogP3.77
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-ethyl-N-[(2-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethylsulfanyl)benzamide with MolForge

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Related Compounds

3-ethyl-N-[[2-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethylsulfanyl)benzamide
CID 166817413
3-(1-cyanocyclopropyl)-N-[[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-ethylbenzamide
CID 166817463
3-chloro-N-[1-(2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 155434448
5-propan-2-yl-1-pyridin-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide
CID 46430520
3-chloro-N-[(2-pyrazin-2-yl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethylsulfonyl)benzamide
CID 163439886
3-chloro-N-[[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethoxy)benzamide
CID 146206332
3-[[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]benzoic acid
CID 108745436
5-(aminomethyl)-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyridine-3-carboxamide
CID 166363555
N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-4-(trifluoromethylsulfanyl)benzamide
CID 55742686
2-[5-(chloromethyl)-1,2,4-triazol-1-yl]pyridine
CID 107447271
2-pyridin-2-yl-N-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpyrazol-3-amine
CID 134424777
4-[[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]benzoic acid
CID 108793390

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(2-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethylsulfanyl)benzamide?
The IUPAC name of 3-ethyl-N-[(2-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethylsulfanyl)benzamide (CID 166817276) is 3-ethyl-N-[(2-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for 3-ethyl-N-[(2-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for 3-ethyl-N-[(2-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethylsulfanyl)benzamide is CCc1cc(SC(F)(F)F)cc(C(=O)NCc2ncnn2-c2ccccn2)c1.
What is the InChIKey of 3-ethyl-N-[(2-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethylsulfanyl)benzamide?
The InChIKey is SWKCBNLWIKIFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5OS/c1-2-12-7-13(9-14(8-12)28-18(19,20)21)17(27)23-10-16-24-11-25-26(16)15-5-3-4-6-22-15/h3-9,11H,2,10H2,1H3,(H,23,27).
What are the key properties of 3-ethyl-N-[(2-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethylsulfanyl)benzamide?
3-ethyl-N-[(2-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethylsulfanyl)benzamide has a molecular weight of 407.42 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(2-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 166817276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).