4-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-2-(methylsulfonylmethyl)-1,3-thiazole

C12H18N4O2S2 — CID 71859151

IUPAC4-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-2-(methylsulfonylmethyl)-1,3-thiazole
SMILESCCc1nc(CC)n(Cc2csc(CS(C)(=O)=O)n2)n1
InChIInChI=1S/C12H18N4O2S2/c1-4-10-14-11(5-2)16(15-10)6-9-7-19-12(13-9)8-20(3,17)18/h7H,4-6,8H2,1-3H3
InChIKeyBDPVVFAJNFMYGR-UHFFFAOYSA-N
MW314.44 g/mol
LogP1.45
Rot. Bonds6

About 4-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-2-(methylsulfonylmethyl)-1,3-thiazole

4-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-2-(methylsulfonylmethyl)-1,3-thiazole (PubChem CID 71859151) has the molecular formula C12H18N4O2S2 and a molecular weight of 314.44 g/mol. Its IUPAC name is 4-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-2-(methylsulfonylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-2-(methylsulfonylmethyl)-1,3-thiazole
PubChem CID71859151
Molecular FormulaC12H18N4O2S2
Molecular Weight314.44 g/mol
Exact Mass314.09
IUPAC Name4-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-2-(methylsulfonylmethyl)-1,3-thiazole
SMILESCCc1nc(CC)n(Cc2csc(CS(C)(=O)=O)n2)n1
InChIInChI=1S/C12H18N4O2S2/c1-4-10-14-11(5-2)16(15-10)6-9-7-19-12(13-9)8-20(3,17)18/h7H,4-6,8H2,1-3H3
InChIKeyBDPVVFAJNFMYGR-UHFFFAOYSA-N
XLogP1.45
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-2-(methylsulfonylmethyl)-1,3-thiazole?
The IUPAC name of 4-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-2-(methylsulfonylmethyl)-1,3-thiazole (CID 71859151) is 4-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-2-(methylsulfonylmethyl)-1,3-thiazole.
What is the SMILES notation for 4-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-2-(methylsulfonylmethyl)-1,3-thiazole?
The canonical SMILES for 4-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-2-(methylsulfonylmethyl)-1,3-thiazole is CCc1nc(CC)n(Cc2csc(CS(C)(=O)=O)n2)n1.
What is the InChIKey of 4-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-2-(methylsulfonylmethyl)-1,3-thiazole?
The InChIKey is BDPVVFAJNFMYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S2/c1-4-10-14-11(5-2)16(15-10)6-9-7-19-12(13-9)8-20(3,17)18/h7H,4-6,8H2,1-3H3.
What are the key properties of 4-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-2-(methylsulfonylmethyl)-1,3-thiazole?
4-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-2-(methylsulfonylmethyl)-1,3-thiazole has a molecular weight of 314.44 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-2-(methylsulfonylmethyl)-1,3-thiazole is sourced from PubChem (CID 71859151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).