[4-tert-butyl-5-(2-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]methanol

C11H21N3O3S — CID 113301607

IUPAC[4-tert-butyl-5-(2-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]methanol
SMILESCC(C)(C)n1c(CO)nnc1C(C)(C)S(C)(=O)=O
InChIInChI=1S/C11H21N3O3S/c1-10(2,3)14-8(7-15)12-13-9(14)11(4,5)18(6,16)17/h15H,7H2,1-6H3
InChIKeyRKTXRFMEXWNBTN-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.81
Rot. Bonds3

About [4-tert-butyl-5-(2-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]methanol

[4-tert-butyl-5-(2-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]methanol (PubChem CID 113301607) has the molecular formula C11H21N3O3S and a molecular weight of 275.37 g/mol. Its IUPAC name is [4-tert-butyl-5-(2-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-tert-butyl-5-(2-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]methanol
PubChem CID113301607
Molecular FormulaC11H21N3O3S
Molecular Weight275.37 g/mol
Exact Mass275.13
IUPAC Name[4-tert-butyl-5-(2-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]methanol
SMILESCC(C)(C)n1c(CO)nnc1C(C)(C)S(C)(=O)=O
InChIInChI=1S/C11H21N3O3S/c1-10(2,3)14-8(7-15)12-13-9(14)11(4,5)18(6,16)17/h15H,7H2,1-6H3
InChIKeyRKTXRFMEXWNBTN-UHFFFAOYSA-N
XLogP0.81
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(2-Methyl-2-methylsulfonylpropyl)-1,2,4-triazol-3-yl]methanol
CID 81665909
[5-(1-Methylsulfonylethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 104523014
[4-Cyclopropyl-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]methanol
CID 104523016
[4-Tert-butyl-5-(1,1-dioxothian-2-yl)-1,2,4-triazol-3-yl]methanol
CID 104523018
[4-Ethyl-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]methanol
CID 104523019
[5-(1-Methylsulfonylethyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 104523021
[4-Methyl-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]methanol
CID 104523022
[4-(2-Methylpropyl)-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]methanol
CID 104523024
[5-(2-Methylsulfonylpropan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 113301497
[4-Cyclopropyl-5-(2-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]methanol
CID 113301556
[4-(2-Methoxyethyl)-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]methanol
CID 113422582
[4-Tert-butyl-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]methanol
CID 113422583

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-5-(2-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-tert-butyl-5-(2-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]methanol (CID 113301607) is [4-tert-butyl-5-(2-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-tert-butyl-5-(2-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-tert-butyl-5-(2-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]methanol is CC(C)(C)n1c(CO)nnc1C(C)(C)S(C)(=O)=O.
What is the InChIKey of [4-tert-butyl-5-(2-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is RKTXRFMEXWNBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3S/c1-10(2,3)14-8(7-15)12-13-9(14)11(4,5)18(6,16)17/h15H,7H2,1-6H3.
What are the key properties of [4-tert-butyl-5-(2-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]methanol?
[4-tert-butyl-5-(2-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 275.37 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-5-(2-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 113301607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).