N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide

C20H21F3N4O3S — CID 32661092

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)CSc1nnc2ccc(C(F)(F)F)cn12
InChIInChI=1S/C20H21F3N4O3S/c1-4-26(10-13-5-7-15(29-2)16(9-13)30-3)18(28)12-31-19-25-24-17-8-6-14(11-27(17)19)20(21,22)23/h5-9,11H,4,10,12H2,1-3H3
InChIKeyCGYOPCTUDHCAJI-UHFFFAOYSA-N
MW454.47 g/mol
LogP3.91
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide

N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide (PubChem CID 32661092) has the molecular formula C20H21F3N4O3S and a molecular weight of 454.47 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
PubChem CID32661092
Molecular FormulaC20H21F3N4O3S
Molecular Weight454.47 g/mol
Exact Mass454.13
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)CSc1nnc2ccc(C(F)(F)F)cn12
InChIInChI=1S/C20H21F3N4O3S/c1-4-26(10-13-5-7-15(29-2)16(9-13)30-3)18(28)12-31-19-25-24-17-8-6-14(11-27(17)19)20(21,22)23/h5-9,11H,4,10,12H2,1-3H3
InChIKeyCGYOPCTUDHCAJI-UHFFFAOYSA-N
XLogP3.91
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 9290099
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27971577
N-cyclopropyl-N-(2-methylpropyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 87019355
ethyl 5-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 44774774
N-[2-(4-ethoxyphenoxy)ethyl]-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 31613632
2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
CID 17431308
2-methyl-1-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propan-2-ol
CID 110932451
N-(1-cyclopropylethyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 51335070
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 112821940
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
CID 18134384
N-(5-methyl-1,2-oxazol-3-yl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 31611068
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 27955256

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide (CID 32661092) is N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide is CCN(Cc1ccc(OC)c(OC)c1)C(=O)CSc1nnc2ccc(C(F)(F)F)cn12.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide?
The InChIKey is CGYOPCTUDHCAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3S/c1-4-26(10-13-5-7-15(29-2)16(9-13)30-3)18(28)12-31-19-25-24-17-8-6-14(11-27(17)19)20(21,22)23/h5-9,11H,4,10,12H2,1-3H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide has a molecular weight of 454.47 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 32661092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).