4-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonylmethyl]cyclohexan-1-ol

C15H27N3O3S — CID 110005805

IUPAC4-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonylmethyl]cyclohexan-1-ol
SMILESCC(C)Cn1ncnc1CS(=O)(=O)CC1(O)CCC(C)CC1
InChIInChI=1S/C15H27N3O3S/c1-12(2)8-18-14(16-11-17-18)9-22(20,21)10-15(19)6-4-13(3)5-7-15/h11-13,19H,4-10H2,1-3H3
InChIKeyXABLCTKPAWUQLE-UHFFFAOYSA-N
MW329.47 g/mol
LogP1.79
Rot. Bonds6

About 4-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonylmethyl]cyclohexan-1-ol

4-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonylmethyl]cyclohexan-1-ol (PubChem CID 110005805) has the molecular formula C15H27N3O3S and a molecular weight of 329.47 g/mol. Its IUPAC name is 4-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonylmethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonylmethyl]cyclohexan-1-ol
PubChem CID110005805
Molecular FormulaC15H27N3O3S
Molecular Weight329.47 g/mol
Exact Mass329.18
IUPAC Name4-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonylmethyl]cyclohexan-1-ol
SMILESCC(C)Cn1ncnc1CS(=O)(=O)CC1(O)CCC(C)CC1
InChIInChI=1S/C15H27N3O3S/c1-12(2)8-18-14(16-11-17-18)9-22(20,21)10-15(19)6-4-13(3)5-7-15/h11-13,19H,4-10H2,1-3H3
InChIKeyXABLCTKPAWUQLE-UHFFFAOYSA-N
XLogP1.79
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonylmethyl]cyclohexan-1-ol with MolForge

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Related Compounds

1-(1-methoxy-4-methylcyclohexyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 116754610
2-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-amine
CID 81202383
1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]cyclopropyl]ethanone
CID 106796910
1-[[methyl-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]amino]methyl]cyclopentan-1-ol
CID 115970110
2,2-dimethyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]cyclopentan-1-ol
CID 79862641
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-ol
CID 115814294
1-[1-(aminomethyl)cycloheptyl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 116602254
2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]cyclohexan-1-amine
CID 113395337
5-(2,2-dimethylpropyl)-1-(2-methylpropyl)-1,2,4-triazole
CID 58157944
2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(2-methylthiolan-2-yl)ethanone
CID 105110562
1-(3-aminooxolan-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 116579742
3-fluoro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonyl]aniline
CID 81184834

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonylmethyl]cyclohexan-1-ol?
The IUPAC name of 4-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonylmethyl]cyclohexan-1-ol (CID 110005805) is 4-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonylmethyl]cyclohexan-1-ol.
What is the SMILES notation for 4-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonylmethyl]cyclohexan-1-ol?
The canonical SMILES for 4-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonylmethyl]cyclohexan-1-ol is CC(C)Cn1ncnc1CS(=O)(=O)CC1(O)CCC(C)CC1.
What is the InChIKey of 4-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonylmethyl]cyclohexan-1-ol?
The InChIKey is XABLCTKPAWUQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3S/c1-12(2)8-18-14(16-11-17-18)9-22(20,21)10-15(19)6-4-13(3)5-7-15/h11-13,19H,4-10H2,1-3H3.
What are the key properties of 4-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonylmethyl]cyclohexan-1-ol?
4-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonylmethyl]cyclohexan-1-ol has a molecular weight of 329.47 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonylmethyl]cyclohexan-1-ol is sourced from PubChem (CID 110005805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).