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

C13H24N4O2S — CID 136544765

IUPAC4-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dimethyl-1,4-thiazinane 1,1-dioxide
SMILESCC1C(C)S(=O)(=O)CCN1Cc1nc(C(C)(C)C)n[nH]1
InChIInChI=1S/C13H24N4O2S/c1-9-10(2)20(18,19)7-6-17(9)8-11-14-12(16-15-11)13(3,4)5/h9-10H,6-8H2,1-5H3,(H,14,15,16)
InChIKeyRTYMTFHZJVBNMT-UHFFFAOYSA-N
MW300.43 g/mol
LogP1.11
Rot. Bonds2

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

4-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dimethyl-1,4-thiazinane 1,1-dioxide (PubChem CID 136544765) has the molecular formula C13H24N4O2S and a molecular weight of 300.43 g/mol. Its IUPAC name is 4-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dimethyl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dimethyl-1,4-thiazinane 1,1-dioxide
PubChem CID136544765
Molecular FormulaC13H24N4O2S
Molecular Weight300.43 g/mol
Exact Mass300.16
IUPAC Name4-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dimethyl-1,4-thiazinane 1,1-dioxide
SMILESCC1C(C)S(=O)(=O)CCN1Cc1nc(C(C)(C)C)n[nH]1
InChIInChI=1S/C13H24N4O2S/c1-9-10(2)20(18,19)7-6-17(9)8-11-14-12(16-15-11)13(3,4)5/h9-10H,6-8H2,1-5H3,(H,14,15,16)
InChIKeyRTYMTFHZJVBNMT-UHFFFAOYSA-N
XLogP1.11
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dimethyl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dimethyl-1,4-thiazinane 1,1-dioxide (CID 136544765) is 4-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dimethyl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dimethyl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dimethyl-1,4-thiazinane 1,1-dioxide is CC1C(C)S(=O)(=O)CCN1Cc1nc(C(C)(C)C)n[nH]1.
What is the InChIKey of 4-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dimethyl-1,4-thiazinane 1,1-dioxide?
The InChIKey is RTYMTFHZJVBNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S/c1-9-10(2)20(18,19)7-6-17(9)8-11-14-12(16-15-11)13(3,4)5/h9-10H,6-8H2,1-5H3,(H,14,15,16).
What are the key properties of 4-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dimethyl-1,4-thiazinane 1,1-dioxide?
4-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dimethyl-1,4-thiazinane 1,1-dioxide has a molecular weight of 300.43 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dimethyl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 136544765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).