2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide

C30H28ClF3N4O5S — CID 46369005

IUPAC2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
SMILESCCOc1ccc(-c2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nc2-c2ccc(OCC)c(OC)c2)cc1OC
InChIInChI=1S/C30H28ClF3N4O5S/c1-5-42-22-11-7-17(13-24(22)40-3)27-28(18-8-12-23(43-6-2)25(14-18)41-4)37-38-29(36-27)44-16-26(39)35-21-15-19(30(32,33)34)9-10-20(21)31/h7-15H,5-6,16H2,1-4H3,(H,35,39)
InChIKeyFSFDHDNRFGWGAO-UHFFFAOYSA-N
MW649.09 g/mol
LogP7.42
Rot. Bonds12

About 2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide

2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 46369005) has the molecular formula C30H28ClF3N4O5S and a molecular weight of 649.09 g/mol. Its IUPAC name is 2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
PubChem CID46369005
Molecular FormulaC30H28ClF3N4O5S
Molecular Weight649.09 g/mol
Exact Mass648.14
IUPAC Name2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
SMILESCCOc1ccc(-c2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nc2-c2ccc(OCC)c(OC)c2)cc1OC
InChIInChI=1S/C30H28ClF3N4O5S/c1-5-42-22-11-7-17(13-24(22)40-3)27-28(18-8-12-23(43-6-2)25(14-18)41-4)37-38-29(36-27)44-16-26(39)35-21-15-19(30(32,33)34)9-10-20(21)31/h7-15H,5-6,16H2,1-4H3,(H,35,39)
InChIKeyFSFDHDNRFGWGAO-UHFFFAOYSA-N
XLogP7.42
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.09
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126370636
2-[[5,6-bis(3,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butan-2-ylacetamide
CID 6418375
N-(5-chloro-2-methoxyphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6416594
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633374
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 3151668
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6416597
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6410307
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 27443667
5-chloro-N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 4094220
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869099
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126363012
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 1295623

Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide (CID 46369005) is 2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide is CCOc1ccc(-c2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nc2-c2ccc(OCC)c(OC)c2)cc1OC.
What is the InChIKey of 2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is FSFDHDNRFGWGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF3N4O5S/c1-5-42-22-11-7-17(13-24(22)40-3)27-28(18-8-12-23(43-6-2)25(14-18)41-4)37-38-29(36-27)44-16-26(39)35-21-15-19(30(32,33)34)9-10-20(21)31/h7-15H,5-6,16H2,1-4H3,(H,35,39).
What are the key properties of 2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide?
2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 649.09 g/mol, XLogP of 7.42, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 46369005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).