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

C12H21N3O3S — CID 104523018

IUPAC[4-tert-butyl-5-(1,1-dioxothian-2-yl)-1,2,4-triazol-3-yl]methanol
SMILESCC(C)(C)n1c(CO)nnc1C1CCCCS1(=O)=O
InChIInChI=1S/C12H21N3O3S/c1-12(2,3)15-10(8-16)13-14-11(15)9-6-4-5-7-19(9,17)18/h9,16H,4-8H2,1-3H3
InChIKeyRUEDZCZLKBSEAL-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.17
Rot. Bonds2

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

[4-tert-butyl-5-(1,1-dioxothian-2-yl)-1,2,4-triazol-3-yl]methanol (PubChem CID 104523018) has the molecular formula C12H21N3O3S and a molecular weight of 287.38 g/mol. Its IUPAC name is [4-tert-butyl-5-(1,1-dioxothian-2-yl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-tert-butyl-5-(1,1-dioxothian-2-yl)-1,2,4-triazol-3-yl]methanol
PubChem CID104523018
Molecular FormulaC12H21N3O3S
Molecular Weight287.38 g/mol
Exact Mass287.13
IUPAC Name[4-tert-butyl-5-(1,1-dioxothian-2-yl)-1,2,4-triazol-3-yl]methanol
SMILESCC(C)(C)n1c(CO)nnc1C1CCCCS1(=O)=O
InChIInChI=1S/C12H21N3O3S/c1-12(2,3)15-10(8-16)13-14-11(15)9-6-4-5-7-19(9,17)18/h9,16H,4-8H2,1-3H3
InChIKeyRUEDZCZLKBSEAL-UHFFFAOYSA-N
XLogP1.17
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.17
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-(1,1-dioxothian-2-yl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-tert-butyl-5-(1,1-dioxothian-2-yl)-1,2,4-triazol-3-yl]methanol (CID 104523018) is [4-tert-butyl-5-(1,1-dioxothian-2-yl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-tert-butyl-5-(1,1-dioxothian-2-yl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-tert-butyl-5-(1,1-dioxothian-2-yl)-1,2,4-triazol-3-yl]methanol is CC(C)(C)n1c(CO)nnc1C1CCCCS1(=O)=O.
What is the InChIKey of [4-tert-butyl-5-(1,1-dioxothian-2-yl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is RUEDZCZLKBSEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-12(2,3)15-10(8-16)13-14-11(15)9-6-4-5-7-19(9,17)18/h9,16H,4-8H2,1-3H3.
What are the key properties of [4-tert-butyl-5-(1,1-dioxothian-2-yl)-1,2,4-triazol-3-yl]methanol?
[4-tert-butyl-5-(1,1-dioxothian-2-yl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 287.38 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-5-(1,1-dioxothian-2-yl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 104523018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).