1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C22H22F2N4O2S — CID 139012522

IUPAC1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1cccc(-n2c(C)nnc2SCC(=O)N2CC(Cc3ccc(F)c(F)c3)C2)c1
InChIInChI=1S/C22H22F2N4O2S/c1-14-25-26-22(28(14)17-4-3-5-18(10-17)30-2)31-13-21(29)27-11-16(12-27)8-15-6-7-19(23)20(24)9-15/h3-7,9-10,16H,8,11-13H2,1-2H3
InChIKeyQNSAXCWICVSELP-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.66
Rot. Bonds7

About 1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 139012522) has the molecular formula C22H22F2N4O2S and a molecular weight of 444.51 g/mol. Its IUPAC name is 1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID139012522
Molecular FormulaC22H22F2N4O2S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Name1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1cccc(-n2c(C)nnc2SCC(=O)N2CC(Cc3ccc(F)c(F)c3)C2)c1
InChIInChI=1S/C22H22F2N4O2S/c1-14-25-26-22(28(14)17-4-3-5-18(10-17)30-2)31-13-21(29)27-11-16(12-27)8-15-6-7-19(23)20(24)9-15/h3-7,9-10,16H,8,11-13H2,1-2H3
InChIKeyQNSAXCWICVSELP-UHFFFAOYSA-N
XLogP3.66
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112843674
1-[4-(4-fluoro-1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 167928961
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 25347179
N-[cyclopropyl-(4-fluorophenyl)methyl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 86899986
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2528779
2-[[4-(3-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1456090
N-[(3-methoxyphenyl)methyl]-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18083219
1-(azocan-1-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 51145499
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 40656149
2-chloro-1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]ethanone
CID 166404020
1-[4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 4019113
1-[4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one
CID 42734234

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 139012522) is 1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1cccc(-n2c(C)nnc2SCC(=O)N2CC(Cc3ccc(F)c(F)c3)C2)c1.
What is the InChIKey of 1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is QNSAXCWICVSELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O2S/c1-14-25-26-22(28(14)17-4-3-5-18(10-17)30-2)31-13-21(29)27-11-16(12-27)8-15-6-7-19(23)20(24)9-15/h3-7,9-10,16H,8,11-13H2,1-2H3.
What are the key properties of 1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 444.51 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 139012522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).