4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide

C16H22N4OS — CID 7866650

IUPAC4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide
SMILESCc1cc(C)c(NC(=O)CCCSc2nncn2C)c(C)c1
InChIInChI=1S/C16H22N4OS/c1-11-8-12(2)15(13(3)9-11)18-14(21)6-5-7-22-16-19-17-10-20(16)4/h8-10H,5-7H2,1-4H3,(H,18,21)
InChIKeyLAQSBQNYNATISV-UHFFFAOYSA-N
MW318.45 g/mol
LogP3.25
Rot. Bonds6

About 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide

4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide (PubChem CID 7866650) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide.

Molecular Properties

Compound Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide
PubChem CID7866650
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide
SMILESCc1cc(C)c(NC(=O)CCCSc2nncn2C)c(C)c1
InChIInChI=1S/C16H22N4OS/c1-11-8-12(2)15(13(3)9-11)18-14(21)6-5-7-22-16-19-17-10-20(16)4/h8-10H,5-7H2,1-4H3,(H,18,21)
InChIKeyLAQSBQNYNATISV-UHFFFAOYSA-N
XLogP3.25
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 26080594
4-(2-methylsulfonylethylsulfanyl)-N-(2,4,6-trimethylphenyl)butanamide
CID 47068848
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one
CID 43413515
N-tert-butyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 4655394
4-methyl-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazole
CID 60590763
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 7263103
4-bromo-N-(2,4,6-trimethylphenyl)butanamide
CID 18423533
3-(3-fluoropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 131206964
4-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)butanamide
CID 3078502
4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide
CID 135527597
2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 7196736
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride
CID 86262381

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide?
The IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide (CID 7866650) is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide.
What is the SMILES notation for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide?
The canonical SMILES for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide is Cc1cc(C)c(NC(=O)CCCSc2nncn2C)c(C)c1.
What is the InChIKey of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide?
The InChIKey is LAQSBQNYNATISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-11-8-12(2)15(13(3)9-11)18-14(21)6-5-7-22-16-19-17-10-20(16)4/h8-10H,5-7H2,1-4H3,(H,18,21).
What are the key properties of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide?
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide has a molecular weight of 318.45 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide is sourced from PubChem (CID 7866650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).