3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one

C9H15N3OS — CID 2385589

IUPAC3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
SMILESCn1cnnc1SCC(=O)C(C)(C)C
InChIInChI=1S/C9H15N3OS/c1-9(2,3)7(13)5-14-8-11-10-6-12(8)4/h6H,5H2,1-4H3
InChIKeyILIRKMIMCWQYGS-UHFFFAOYSA-N
MW213.31 g/mol
LogP1.52
Rot. Bonds3

About 3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one

3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one (PubChem CID 2385589) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
PubChem CID2385589
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
SMILESCn1cnnc1SCC(=O)C(C)(C)C
InChIInChI=1S/C9H15N3OS/c1-9(2,3)7(13)5-14-8-11-10-6-12(8)4/h6H,5H2,1-4H3
InChIKeyILIRKMIMCWQYGS-UHFFFAOYSA-N
XLogP1.52
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropanethial
CID 54472324
2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-ol
CID 79175697
3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid
CID 76975123
N-tert-butyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 4655394
3-ethylsulfanyl-4-methyl-1,2,4-triazole
CID 5151328
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 2962917
2-methyl-2-(methylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol
CID 64807236
N-(2-tert-butylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2521369
N-(5-methylhexan-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46608691
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone
CID 7866632
methyl (2S)-2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 94055657
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27548922

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one?
The IUPAC name of 3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one (CID 2385589) is 3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one is Cn1cnnc1SCC(=O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one?
The InChIKey is ILIRKMIMCWQYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-9(2,3)7(13)5-14-8-11-10-6-12(8)4/h6H,5H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one?
3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one has a molecular weight of 213.31 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one is sourced from PubChem (CID 2385589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).