1-(1,1-dioxothiolan-3-yl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-ol

C13H23N3O3S — CID 105108151

IUPAC1-(1,1-dioxothiolan-3-yl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-ol
SMILESCC(C)Cn1ncnc1CC(O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C13H23N3O3S/c1-10(2)7-16-13(14-9-15-16)6-12(17)5-11-3-4-20(18,19)8-11/h9-12,17H,3-8H2,1-2H3
InChIKeyIPWWOLXUHXHYMT-UHFFFAOYSA-N
MW301.41 g/mol
LogP0.66
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-ol

1-(1,1-dioxothiolan-3-yl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-ol (PubChem CID 105108151) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-ol.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-ol
PubChem CID105108151
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-ol
SMILESCC(C)Cn1ncnc1CC(O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C13H23N3O3S/c1-10(2)7-16-13(14-9-15-16)6-12(17)5-11-3-4-20(18,19)8-11/h9-12,17H,3-8H2,1-2H3
InChIKeyIPWWOLXUHXHYMT-UHFFFAOYSA-N
XLogP0.66
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(1,1-dioxothiolan-3-yl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,1-dioxothiolan-3-yl)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine
CID 105160379
1-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propan-2-ol
CID 107065641
1-(1,3-diethylpyrazol-5-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-ol
CID 105108962
1-cyclohexyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-amine
CID 104999912
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-methylsulfanylpentan-2-ol
CID 103089731
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 115998010
2-methyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-ol
CID 66059154
1-(cyclopropylmethylamino)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 116557797
1-(1,1-dioxothiolan-3-yl)-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one
CID 105112040
1-cyclobutyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-ol
CID 103170087
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-ol
CID 115814294
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethoxy)propan-2-ol
CID 103216913

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-ol?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-ol (CID 105108151) is 1-(1,1-dioxothiolan-3-yl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-ol.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-ol?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-ol is CC(C)Cn1ncnc1CC(O)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-ol?
The InChIKey is IPWWOLXUHXHYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-10(2)7-16-13(14-9-15-16)6-12(17)5-11-3-4-20(18,19)8-11/h9-12,17H,3-8H2,1-2H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-ol?
1-(1,1-dioxothiolan-3-yl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-ol has a molecular weight of 301.41 g/mol, XLogP of 0.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-ol is sourced from PubChem (CID 105108151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).