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

C10H19N3O3S — CID 113422583

IUPAC[4-tert-butyl-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]methanol
SMILESCC(c1nnc(CO)n1C(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C10H19N3O3S/c1-7(17(5,15)16)9-12-11-8(6-14)13(9)10(2,3)4/h7,14H,6H2,1-5H3
InChIKeyBNKDMPWRSCOOIX-UHFFFAOYSA-N
MW261.35 g/mol
LogP0.63
Rot. Bonds3

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

[4-tert-butyl-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 113422583) has the molecular formula C10H19N3O3S and a molecular weight of 261.35 g/mol. Its IUPAC name is [4-tert-butyl-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-tert-butyl-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]methanol
PubChem CID113422583
Molecular FormulaC10H19N3O3S
Molecular Weight261.35 g/mol
Exact Mass261.11
IUPAC Name[4-tert-butyl-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]methanol
SMILESCC(c1nnc(CO)n1C(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C10H19N3O3S/c1-7(17(5,15)16)9-12-11-8(6-14)13(9)10(2,3)4/h7,14H,6H2,1-5H3
InChIKeyBNKDMPWRSCOOIX-UHFFFAOYSA-N
XLogP0.63
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-tert-butyl-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]methanol (CID 113422583) is [4-tert-butyl-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-tert-butyl-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-tert-butyl-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]methanol is CC(c1nnc(CO)n1C(C)(C)C)S(C)(=O)=O.
What is the InChIKey of [4-tert-butyl-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is BNKDMPWRSCOOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O3S/c1-7(17(5,15)16)9-12-11-8(6-14)13(9)10(2,3)4/h7,14H,6H2,1-5H3.
What are the key properties of [4-tert-butyl-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]methanol?
[4-tert-butyl-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 261.35 g/mol, XLogP of 0.63, 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-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 113422583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).