1-(3-cyclohexylsulfonylazetidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone

C13H20N4O3S — CID 71809335

IUPAC1-(3-cyclohexylsulfonylazetidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)N1CC(S(=O)(=O)C2CCCCC2)C1
InChIInChI=1S/C13H20N4O3S/c18-13(8-17-10-14-9-15-17)16-6-12(7-16)21(19,20)11-4-2-1-3-5-11/h9-12H,1-8H2
InChIKeyONPGTOSSKHLSJM-UHFFFAOYSA-N
MW312.40 g/mol
LogP0.24
Rot. Bonds4

About 1-(3-cyclohexylsulfonylazetidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone

1-(3-cyclohexylsulfonylazetidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 71809335) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 1-(3-cyclohexylsulfonylazetidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-cyclohexylsulfonylazetidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID71809335
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name1-(3-cyclohexylsulfonylazetidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)N1CC(S(=O)(=O)C2CCCCC2)C1
InChIInChI=1S/C13H20N4O3S/c18-13(8-17-10-14-9-15-17)16-6-12(7-16)21(19,20)11-4-2-1-3-5-11/h9-12H,1-8H2
InChIKeyONPGTOSSKHLSJM-UHFFFAOYSA-N
XLogP0.24
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dihydroxypyrrolidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone
CID 106671113
(3R)-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 28789819
1-[3-(methylamino)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 81470062
ethyl 1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylate
CID 43409437
1-[(2R)-2-methylpyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 143979250
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 66260539
1-(3-cyclohexylsulfonylazetidin-1-yl)-2-methylpropan-1-one
CID 90593934
2-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-2-yl]acetic acid
CID 54899337
1-(3-cyclohexylsulfonylazetidin-1-yl)-4-phenylbutane-1,4-dione
CID 90593882
1-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 95555175
1-[3-(1,3-thiazol-2-yloxy)azetidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 90627589
(9aS)-8-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 95131252

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexylsulfonylazetidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(3-cyclohexylsulfonylazetidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone (CID 71809335) is 1-(3-cyclohexylsulfonylazetidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(3-cyclohexylsulfonylazetidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(3-cyclohexylsulfonylazetidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone is O=C(Cn1cncn1)N1CC(S(=O)(=O)C2CCCCC2)C1.
What is the InChIKey of 1-(3-cyclohexylsulfonylazetidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is ONPGTOSSKHLSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c18-13(8-17-10-14-9-15-17)16-6-12(7-16)21(19,20)11-4-2-1-3-5-11/h9-12H,1-8H2.
What are the key properties of 1-(3-cyclohexylsulfonylazetidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone?
1-(3-cyclohexylsulfonylazetidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 312.40 g/mol, XLogP of 0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexylsulfonylazetidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 71809335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).