3-methylsulfonyl-1-(1-methyltriazol-4-yl)butan-2-ol

C8H15N3O3S — CID 107065643

IUPAC3-methylsulfonyl-1-(1-methyltriazol-4-yl)butan-2-ol
SMILESCC(C(O)Cc1cn(C)nn1)S(C)(=O)=O
InChIInChI=1S/C8H15N3O3S/c1-6(15(3,13)14)8(12)4-7-5-11(2)10-9-7/h5-6,8,12H,4H2,1-3H3
InChIKeyAQMQQTXAARQUTI-UHFFFAOYSA-N
MW233.29 g/mol
LogP-0.85
Rot. Bonds4

About 3-methylsulfonyl-1-(1-methyltriazol-4-yl)butan-2-ol

3-methylsulfonyl-1-(1-methyltriazol-4-yl)butan-2-ol (PubChem CID 107065643) has the molecular formula C8H15N3O3S and a molecular weight of 233.29 g/mol. Its IUPAC name is 3-methylsulfonyl-1-(1-methyltriazol-4-yl)butan-2-ol.

Molecular Properties

Compound Name3-methylsulfonyl-1-(1-methyltriazol-4-yl)butan-2-ol
PubChem CID107065643
Molecular FormulaC8H15N3O3S
Molecular Weight233.29 g/mol
Exact Mass233.08
IUPAC Name3-methylsulfonyl-1-(1-methyltriazol-4-yl)butan-2-ol
SMILESCC(C(O)Cc1cn(C)nn1)S(C)(=O)=O
InChIInChI=1S/C8H15N3O3S/c1-6(15(3,13)14)8(12)4-7-5-11(2)10-9-7/h5-6,8,12H,4H2,1-3H3
InChIKeyAQMQQTXAARQUTI-UHFFFAOYSA-N
XLogP-0.85
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-hydroxy-3-(1-methyltriazol-4-yl)propanoic acid
CID 124681337
2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol
CID 107058357
1-(1-methyltriazol-4-yl)pentan-2-ol
CID 107045999
2-amino-3-(1-methyltriazol-4-yl)propan-1-ol
CID 107055170
1-(5-methylfuran-2-yl)-2-(1-methyltriazol-4-yl)ethanol
CID 107045816
1-(1-methyltriazol-4-yl)hexan-2-ol
CID 107046013
1-(cyclopropylamino)-3-(1-methyltriazol-4-yl)propan-2-ol
CID 107057618
2-[(1-methyltriazol-4-yl)methylsulfonyl]propan-1-amine
CID 107059475
4-methoxy-1-(1-methyltriazol-4-yl)butan-2-ol
CID 107047724
chloro 2-amino-3-(1-methyltriazol-4-yl)propanoate
CID 169223972
1-cyclobutyl-2-(1-methyltriazol-4-yl)ethanol
CID 107046208
1-(5-ethylfuran-2-yl)-2-(1-methyltriazol-4-yl)ethanol
CID 107045958

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-(1-methyltriazol-4-yl)butan-2-ol?
The IUPAC name of 3-methylsulfonyl-1-(1-methyltriazol-4-yl)butan-2-ol (CID 107065643) is 3-methylsulfonyl-1-(1-methyltriazol-4-yl)butan-2-ol.
What is the SMILES notation for 3-methylsulfonyl-1-(1-methyltriazol-4-yl)butan-2-ol?
The canonical SMILES for 3-methylsulfonyl-1-(1-methyltriazol-4-yl)butan-2-ol is CC(C(O)Cc1cn(C)nn1)S(C)(=O)=O.
What is the InChIKey of 3-methylsulfonyl-1-(1-methyltriazol-4-yl)butan-2-ol?
The InChIKey is AQMQQTXAARQUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O3S/c1-6(15(3,13)14)8(12)4-7-5-11(2)10-9-7/h5-6,8,12H,4H2,1-3H3.
What are the key properties of 3-methylsulfonyl-1-(1-methyltriazol-4-yl)butan-2-ol?
3-methylsulfonyl-1-(1-methyltriazol-4-yl)butan-2-ol has a molecular weight of 233.29 g/mol, XLogP of -0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-(1-methyltriazol-4-yl)butan-2-ol is sourced from PubChem (CID 107065643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).