3-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide

C12H21N3O2S — CID 129175059

IUPAC3-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide
SMILESCn1c(CC2CCS(=O)(=O)C2)nnc1C(C)(C)C
InChIInChI=1S/C12H21N3O2S/c1-12(2,3)11-14-13-10(15(11)4)7-9-5-6-18(16,17)8-9/h9H,5-8H2,1-4H3
InChIKeyWPVHGRJUXCSYHR-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.09
Rot. Bonds2

About 3-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide

3-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide (PubChem CID 129175059) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 3-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide
PubChem CID129175059
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name3-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide
SMILESCn1c(CC2CCS(=O)(=O)C2)nnc1C(C)(C)C
InChIInChI=1S/C12H21N3O2S/c1-12(2,3)11-14-13-10(15(11)4)7-9-5-6-18(16,17)8-9/h9H,5-8H2,1-4H3
InChIKeyWPVHGRJUXCSYHR-UHFFFAOYSA-N
XLogP1.09
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide (CID 129175059) is 3-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide is Cn1c(CC2CCS(=O)(=O)C2)nnc1C(C)(C)C.
What is the InChIKey of 3-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide?
The InChIKey is WPVHGRJUXCSYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-12(2,3)11-14-13-10(15(11)4)7-9-5-6-18(16,17)8-9/h9H,5-8H2,1-4H3.
What are the key properties of 3-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide?
3-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide has a molecular weight of 271.39 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 129175059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).