1-(4-fluorophenyl)-2-[[4-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C22H22FN3O2S — CID 6495921

IUPAC1-(4-fluorophenyl)-2-[[4-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O2S/c1-26-21(13-28-19-11-8-15-4-2-3-5-17(15)12-19)24-25-22(26)29-14-20(27)16-6-9-18(23)10-7-16/h6-12H,2-5,13-14H2,1H3
InChIKeyQTXXJWPOIJJUHH-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.39
Rot. Bonds7

About 1-(4-fluorophenyl)-2-[[4-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-fluorophenyl)-2-[[4-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 6495921) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[[4-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[[4-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID6495921
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name1-(4-fluorophenyl)-2-[[4-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O2S/c1-26-21(13-28-19-11-8-15-4-2-3-5-17(15)12-19)24-25-22(26)29-14-20(27)16-6-9-18(23)10-7-16/h6-12H,2-5,13-14H2,1H3
InChIKeyQTXXJWPOIJJUHH-UHFFFAOYSA-N
XLogP4.39
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-Methyl-5-(naphthalen-2-yloxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 655163
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[5-isopropyl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 645388
[4-Methyl-5-(naphthalen-2-yloxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
CID 649503
4-Methoxy-benzoic acid N'-{2-[4-methyl-5-(naphthalen-2-yloxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetyl}-hydrazide
CID 1151719
[4-Ethyl-5-(naphthalen-1-yloxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid cyclohexyl ester
CID 1163357
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one
CID 3168536
2-[5-(4-Bromo-phenoxymethyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-3,4-dihydro-2H-naphthalen-1-one
CID 3169142
2-[4-Methyl-5-(naphthalen-2-yloxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-propionic acid
CID 6603150
2-[[5-(2,3-Dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2821712
2-[[5-[(2,3-Dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]thio]-1-thiophen-2-ylethanone
CID 655787
Cyclohexyl 2-[4-methyl-5-(naphthyloxymethyl)-1,2,4-triazol-3-ylthio]acetate
CID 1149318
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2747333

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[[4-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[[4-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 6495921) is 1-(4-fluorophenyl)-2-[[4-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[[4-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[[4-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[[4-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is QTXXJWPOIJJUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-26-21(13-28-19-11-8-15-4-2-3-5-17(15)12-19)24-25-22(26)29-14-20(27)16-6-9-18(23)10-7-16/h6-12H,2-5,13-14H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-[[4-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-fluorophenyl)-2-[[4-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 411.50 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[[4-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 6495921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).