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

C11H19N3O3S — CID 115396425

IUPAC[4-tert-butyl-5-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]methanol
SMILESCC(C)(C)n1c(CO)nnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19N3O3S/c1-11(2,3)14-9(6-15)12-13-10(14)8-4-5-18(16,17)7-8/h8,15H,4-7H2,1-3H3
InChIKeyVDOWWSVVBVTRJF-UHFFFAOYSA-N
MW273.36 g/mol
LogP0.43
Rot. Bonds2

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

[4-tert-butyl-5-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]methanol (PubChem CID 115396425) has the molecular formula C11H19N3O3S and a molecular weight of 273.36 g/mol. Its IUPAC name is [4-tert-butyl-5-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-tert-butyl-5-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]methanol
PubChem CID115396425
Molecular FormulaC11H19N3O3S
Molecular Weight273.36 g/mol
Exact Mass273.11
IUPAC Name[4-tert-butyl-5-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]methanol
SMILESCC(C)(C)n1c(CO)nnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19N3O3S/c1-11(2,3)14-9(6-15)12-13-10(14)8-4-5-18(16,17)7-8/h8,15H,4-7H2,1-3H3
InChIKeyVDOWWSVVBVTRJF-UHFFFAOYSA-N
XLogP0.43
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396092
3-[5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 113302283
2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 9389728
2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 9389724
[4-tert-butyl-5-(cyclobutylmethyl)-1,2,4-triazol-3-yl]methanol
CID 103167572
2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 9389439
5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 113366052
2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 9389633
3-(1,1-dioxothian-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-ol
CID 117152584
[4-tert-butyl-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]methanol
CID 106829425
3-(1,1-dioxothiolan-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid
CID 117142451
1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one
CID 115337499

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-5-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-tert-butyl-5-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]methanol (CID 115396425) is [4-tert-butyl-5-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-tert-butyl-5-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-tert-butyl-5-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]methanol is CC(C)(C)n1c(CO)nnc1C1CCS(=O)(=O)C1.
What is the InChIKey of [4-tert-butyl-5-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is VDOWWSVVBVTRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S/c1-11(2,3)14-9(6-15)12-13-10(14)8-4-5-18(16,17)7-8/h8,15H,4-7H2,1-3H3.
What are the key properties of [4-tert-butyl-5-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]methanol?
[4-tert-butyl-5-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 273.36 g/mol, XLogP of 0.43, 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-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 115396425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).