4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-2-ol

C13H19N3OS2 — CID 111537007

IUPAC4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-2-ol
SMILESCCn1c(SCCC(C)(C)O)nnc1-c1cccs1
InChIInChI=1S/C13H19N3OS2/c1-4-16-11(10-6-5-8-18-10)14-15-12(16)19-9-7-13(2,3)17/h5-6,8,17H,4,7,9H2,1-3H3
InChIKeyUXIHHQOJQLMDJA-UHFFFAOYSA-N
MW297.45 g/mol
LogP3.28
Rot. Bonds6

About 4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-2-ol

4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-2-ol (PubChem CID 111537007) has the molecular formula C13H19N3OS2 and a molecular weight of 297.45 g/mol. Its IUPAC name is 4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-2-ol
PubChem CID111537007
Molecular FormulaC13H19N3OS2
Molecular Weight297.45 g/mol
Exact Mass297.10
IUPAC Name4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-2-ol
SMILESCCn1c(SCCC(C)(C)O)nnc1-c1cccs1
InChIInChI=1S/C13H19N3OS2/c1-4-16-11(10-6-5-8-18-10)14-15-12(16)19-9-7-13(2,3)17/h5-6,8,17H,4,7,9H2,1-3H3
InChIKeyUXIHHQOJQLMDJA-UHFFFAOYSA-N
XLogP3.28
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine
CID 60536255
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 3369409
4-ethyl-3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 112774282
3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 51302797
N-(2-cyano-3-methylbutan-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4039778
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2448165
4-ethyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 112774267
1-(4-ethylphenyl)-3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 158810545
4-ethyl-3-[1-(4-fluorophenyl)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 112774263
N-benzyl-N-ethyl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55304463
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 4287995
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 30317114

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-2-ol?
The IUPAC name of 4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-2-ol (CID 111537007) is 4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-2-ol?
The canonical SMILES for 4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-2-ol is CCn1c(SCCC(C)(C)O)nnc1-c1cccs1.
What is the InChIKey of 4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-2-ol?
The InChIKey is UXIHHQOJQLMDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS2/c1-4-16-11(10-6-5-8-18-10)14-15-12(16)19-9-7-13(2,3)17/h5-6,8,17H,4,7,9H2,1-3H3.
What are the key properties of 4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-2-ol?
4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-2-ol has a molecular weight of 297.45 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-2-ol is sourced from PubChem (CID 111537007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).