[5-(1-methylsulfonylethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol

C9H17N3O3S — CID 104523014

IUPAC[5-(1-methylsulfonylethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
SMILESCC(C)n1c(CO)nnc1C(C)S(C)(=O)=O
InChIInChI=1S/C9H17N3O3S/c1-6(2)12-8(5-13)10-11-9(12)7(3)16(4,14)15/h6-7,13H,5H2,1-4H3
InChIKeyDPUDVOOZLUPSCO-UHFFFAOYSA-N
MW247.32 g/mol
LogP0.46
Rot. Bonds4

About [5-(1-methylsulfonylethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol

[5-(1-methylsulfonylethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol (PubChem CID 104523014) has the molecular formula C9H17N3O3S and a molecular weight of 247.32 g/mol. Its IUPAC name is [5-(1-methylsulfonylethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-(1-methylsulfonylethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
PubChem CID104523014
Molecular FormulaC9H17N3O3S
Molecular Weight247.32 g/mol
Exact Mass247.10
IUPAC Name[5-(1-methylsulfonylethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
SMILESCC(C)n1c(CO)nnc1C(C)S(C)(=O)=O
InChIInChI=1S/C9H17N3O3S/c1-6(2)12-8(5-13)10-11-9(12)7(3)16(4,14)15/h6-7,13H,5H2,1-4H3
InChIKeyDPUDVOOZLUPSCO-UHFFFAOYSA-N
XLogP0.46
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(1-methylsulfonylethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-(1-methylsulfonylethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol (CID 104523014) is [5-(1-methylsulfonylethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-(1-methylsulfonylethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-(1-methylsulfonylethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol is CC(C)n1c(CO)nnc1C(C)S(C)(=O)=O.
What is the InChIKey of [5-(1-methylsulfonylethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol?
The InChIKey is DPUDVOOZLUPSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O3S/c1-6(2)12-8(5-13)10-11-9(12)7(3)16(4,14)15/h6-7,13H,5H2,1-4H3.
What are the key properties of [5-(1-methylsulfonylethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol?
[5-(1-methylsulfonylethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol has a molecular weight of 247.32 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-methylsulfonylethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 104523014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).