4-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]-2-propan-2-yl-1,3-thiazole

C12H18N4O2S2 — CID 56784005

IUPAC4-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]-2-propan-2-yl-1,3-thiazole
SMILESCCc1nnc(S(=O)(=O)Cc2csc(C(C)C)n2)n1C
InChIInChI=1S/C12H18N4O2S2/c1-5-10-14-15-12(16(10)4)20(17,18)7-9-6-19-11(13-9)8(2)3/h6,8H,5,7H2,1-4H3
InChIKeyGUMLQKCIIWMCLX-UHFFFAOYSA-N
MW314.44 g/mol
LogP1.93
Rot. Bonds5

About 4-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]-2-propan-2-yl-1,3-thiazole

4-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]-2-propan-2-yl-1,3-thiazole (PubChem CID 56784005) has the molecular formula C12H18N4O2S2 and a molecular weight of 314.44 g/mol. Its IUPAC name is 4-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]-2-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]-2-propan-2-yl-1,3-thiazole
PubChem CID56784005
Molecular FormulaC12H18N4O2S2
Molecular Weight314.44 g/mol
Exact Mass314.09
IUPAC Name4-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]-2-propan-2-yl-1,3-thiazole
SMILESCCc1nnc(S(=O)(=O)Cc2csc(C(C)C)n2)n1C
InChIInChI=1S/C12H18N4O2S2/c1-5-10-14-15-12(16(10)4)20(17,18)7-9-6-19-11(13-9)8(2)3/h6,8H,5,7H2,1-4H3
InChIKeyGUMLQKCIIWMCLX-UHFFFAOYSA-N
XLogP1.93
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]-2-propan-2-yl-1,3-thiazole?
The IUPAC name of 4-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]-2-propan-2-yl-1,3-thiazole (CID 56784005) is 4-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]-2-propan-2-yl-1,3-thiazole.
What is the SMILES notation for 4-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]-2-propan-2-yl-1,3-thiazole?
The canonical SMILES for 4-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]-2-propan-2-yl-1,3-thiazole is CCc1nnc(S(=O)(=O)Cc2csc(C(C)C)n2)n1C.
What is the InChIKey of 4-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]-2-propan-2-yl-1,3-thiazole?
The InChIKey is GUMLQKCIIWMCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S2/c1-5-10-14-15-12(16(10)4)20(17,18)7-9-6-19-11(13-9)8(2)3/h6,8H,5,7H2,1-4H3.
What are the key properties of 4-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]-2-propan-2-yl-1,3-thiazole?
4-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]-2-propan-2-yl-1,3-thiazole has a molecular weight of 314.44 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]-2-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 56784005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).