2-tert-butyl-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfonylmethyl]-1,3-thiazole

C13H20N4O3S2 — CID 87010411

IUPAC2-tert-butyl-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfonylmethyl]-1,3-thiazole
SMILESCOCCn1cnnc1S(=O)(=O)Cc1csc(C(C)(C)C)n1
InChIInChI=1S/C13H20N4O3S2/c1-13(2,3)11-15-10(7-21-11)8-22(18,19)12-16-14-9-17(12)5-6-20-4/h7,9H,5-6,8H2,1-4H3
InChIKeyINGCFSZRQITLRC-UHFFFAOYSA-N
MW344.46 g/mol
LogP1.65
Rot. Bonds6

About 2-tert-butyl-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfonylmethyl]-1,3-thiazole

2-tert-butyl-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfonylmethyl]-1,3-thiazole (PubChem CID 87010411) has the molecular formula C13H20N4O3S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-tert-butyl-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfonylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-tert-butyl-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfonylmethyl]-1,3-thiazole
PubChem CID87010411
Molecular FormulaC13H20N4O3S2
Molecular Weight344.46 g/mol
Exact Mass344.10
IUPAC Name2-tert-butyl-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfonylmethyl]-1,3-thiazole
SMILESCOCCn1cnnc1S(=O)(=O)Cc1csc(C(C)(C)C)n1
InChIInChI=1S/C13H20N4O3S2/c1-13(2,3)11-15-10(7-21-11)8-22(18,19)12-16-14-9-17(12)5-6-20-4/h7,9H,5-6,8H2,1-4H3
InChIKeyINGCFSZRQITLRC-UHFFFAOYSA-N
XLogP1.65
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfonylmethyl]-1,3-thiazole?
The IUPAC name of 2-tert-butyl-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfonylmethyl]-1,3-thiazole (CID 87010411) is 2-tert-butyl-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfonylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-tert-butyl-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfonylmethyl]-1,3-thiazole?
The canonical SMILES for 2-tert-butyl-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfonylmethyl]-1,3-thiazole is COCCn1cnnc1S(=O)(=O)Cc1csc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfonylmethyl]-1,3-thiazole?
The InChIKey is INGCFSZRQITLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S2/c1-13(2,3)11-15-10(7-21-11)8-22(18,19)12-16-14-9-17(12)5-6-20-4/h7,9H,5-6,8H2,1-4H3.
What are the key properties of 2-tert-butyl-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfonylmethyl]-1,3-thiazole?
2-tert-butyl-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfonylmethyl]-1,3-thiazole has a molecular weight of 344.46 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfonylmethyl]-1,3-thiazole is sourced from PubChem (CID 87010411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).