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

C11H21N3O3S — CID 115814294

IUPAC1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-ol
SMILESCC(C)Cn1ncnc1CC(O)C(C)S(C)(=O)=O
InChIInChI=1S/C11H21N3O3S/c1-8(2)6-14-11(12-7-13-14)5-10(15)9(3)18(4,16)17/h7-10,15H,5-6H2,1-4H3
InChIKeyQWGOYMBLTNIIBM-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.27
Rot. Bonds6

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

1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-ol (PubChem CID 115814294) has the molecular formula C11H21N3O3S and a molecular weight of 275.37 g/mol. Its IUPAC name is 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-ol.

Molecular Properties

Compound Name1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-ol
PubChem CID115814294
Molecular FormulaC11H21N3O3S
Molecular Weight275.37 g/mol
Exact Mass275.13
IUPAC Name1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-ol
SMILESCC(C)Cn1ncnc1CC(O)C(C)S(C)(=O)=O
InChIInChI=1S/C11H21N3O3S/c1-8(2)6-14-11(12-7-13-14)5-10(15)9(3)18(4,16)17/h7-10,15H,5-6H2,1-4H3
InChIKeyQWGOYMBLTNIIBM-UHFFFAOYSA-N
XLogP0.27
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-amine
CID 105000061
2-methyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-ol
CID 66059154
5-(2,2-dimethylpropyl)-1-(2-methylpropyl)-1,2,4-triazole
CID 58157944
N,3-dimethyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-amine
CID 105000003
3-ethyl-3-methoxy-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-ol
CID 116752928
1-(3-chloro-4-iodophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 103216914
1-amino-2-methyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-ol
CID 66038636
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ylhydrazine
CID 105201026
1-(3-aminophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 106695869
5-hydroxy-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-2-one
CID 103343846
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-methylsulfanylpentan-2-ol
CID 103089731
4-ethylsulfanyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ol
CID 116504711

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-ol?
The IUPAC name of 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-ol (CID 115814294) is 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-ol.
What is the SMILES notation for 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-ol?
The canonical SMILES for 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-ol is CC(C)Cn1ncnc1CC(O)C(C)S(C)(=O)=O.
What is the InChIKey of 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-ol?
The InChIKey is QWGOYMBLTNIIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3S/c1-8(2)6-14-11(12-7-13-14)5-10(15)9(3)18(4,16)17/h7-10,15H,5-6H2,1-4H3.
What are the key properties of 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-ol?
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-ol has a molecular weight of 275.37 g/mol, XLogP of 0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-ol is sourced from PubChem (CID 115814294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).