2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone

C31H23F3N4O3S2 — CID 3181104

IUPAC2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
SMILESCOc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)cc1
InChIInChI=1S/C31H23F3N4O3S2/c1-40-22-14-12-21(13-15-22)37-28(18-41-23-7-3-2-4-8-23)35-36-30(37)42-19-29(39)38-24-9-5-6-10-26(24)43-27-16-11-20(17-25(27)38)31(32,33)34/h2-17H,18-19H2,1H3
InChIKeyZCQDREXVVBALRW-UHFFFAOYSA-N
MW620.68 g/mol
LogP7.80
Rot. Bonds8

About 2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone

2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone (PubChem CID 3181104) has the molecular formula C31H23F3N4O3S2 and a molecular weight of 620.68 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
PubChem CID3181104
Molecular FormulaC31H23F3N4O3S2
Molecular Weight620.68 g/mol
Exact Mass620.12
IUPAC Name2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
SMILESCOc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)cc1
InChIInChI=1S/C31H23F3N4O3S2/c1-40-22-14-12-21(13-15-22)37-28(18-41-23-7-3-2-4-8-23)35-36-30(37)42-19-29(39)38-24-9-5-6-10-26(24)43-27-16-11-20(17-25(27)38)31(32,33)34/h2-17H,18-19H2,1H3
InChIKeyZCQDREXVVBALRW-UHFFFAOYSA-N
XLogP7.80
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.68
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methoxy]benzonitrile
CID 3167008
2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 3168485
2-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 16504342
2-[[4-(4-chlorophenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2028490
2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 2082812
N-carbamoyl-3-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24573200
2-[[4-(4-methoxyphenyl)-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1169804
2-[[4-(4-tert-butylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dichlorophenyl)ethanone
CID 3857302
2-[[4-(4-ethoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154820
2-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 2418783
2-[[5-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1156322
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 2039776

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone (CID 3181104) is 2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone is COc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The InChIKey is ZCQDREXVVBALRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F3N4O3S2/c1-40-22-14-12-21(13-15-22)37-28(18-41-23-7-3-2-4-8-23)35-36-30(37)42-19-29(39)38-24-9-5-6-10-26(24)43-27-16-11-20(17-25(27)38)31(32,33)34/h2-17H,18-19H2,1H3.
What are the key properties of 2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone has a molecular weight of 620.68 g/mol, XLogP of 7.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone is sourced from PubChem (CID 3181104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).