1-(azetidin-1-yl)-2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C21H27ClN4O2S — CID 30833705

IUPAC1-(azetidin-1-yl)-2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1cc(Cl)ccc1OCc1nnc(SCC(=O)N2CCC2)n1C1CCCCC1
InChIInChI=1S/C21H27ClN4O2S/c1-15-12-16(22)8-9-18(15)28-13-19-23-24-21(26(19)17-6-3-2-4-7-17)29-14-20(27)25-10-5-11-25/h8-9,12,17H,2-7,10-11,13-14H2,1H3
InChIKeyMWBKTPSBXIOAFM-UHFFFAOYSA-N
MW434.99 g/mol
LogP4.65
Rot. Bonds7

About 1-(azetidin-1-yl)-2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(azetidin-1-yl)-2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 30833705) has the molecular formula C21H27ClN4O2S and a molecular weight of 434.99 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID30833705
Molecular FormulaC21H27ClN4O2S
Molecular Weight434.99 g/mol
Exact Mass434.15
IUPAC Name1-(azetidin-1-yl)-2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1cc(Cl)ccc1OCc1nnc(SCC(=O)N2CCC2)n1C1CCCCC1
InChIInChI=1S/C21H27ClN4O2S/c1-15-12-16(22)8-9-18(15)28-13-19-23-24-21(26(19)17-6-3-2-4-7-17)29-14-20(27)25-10-5-11-25/h8-9,12,17H,2-7,10-11,13-14H2,1H3
InChIKeyMWBKTPSBXIOAFM-UHFFFAOYSA-N
XLogP4.65
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 7755114
2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(azepan-1-yl)ethanone
CID 7630900
1-(azepan-1-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 34246908
2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 1139951
2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7630926
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 19213013
2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 647820
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4822096
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1163679
1-(azepan-1-yl)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2432937
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 19213001
2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 2433607

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(azetidin-1-yl)-2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 30833705) is 1-(azetidin-1-yl)-2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(azetidin-1-yl)-2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(azetidin-1-yl)-2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1cc(Cl)ccc1OCc1nnc(SCC(=O)N2CCC2)n1C1CCCCC1.
What is the InChIKey of 1-(azetidin-1-yl)-2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is MWBKTPSBXIOAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2S/c1-15-12-16(22)8-9-18(15)28-13-19-23-24-21(26(19)17-6-3-2-4-7-17)29-14-20(27)25-10-5-11-25/h8-9,12,17H,2-7,10-11,13-14H2,1H3.
What are the key properties of 1-(azetidin-1-yl)-2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(azetidin-1-yl)-2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 434.99 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 30833705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).