2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone

C15H19N3OS — CID 7866632

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone
SMILESCc1cc(C(=O)CSc2nncn2C)c(C)c(C)c1C
InChIInChI=1S/C15H19N3OS/c1-9-6-13(12(4)11(3)10(9)2)14(19)7-20-15-17-16-8-18(15)5/h6,8H,7H2,1-5H3
InChIKeyNWCRXCCXFXISNG-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.02
Rot. Bonds4

About 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone (PubChem CID 7866632) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone
PubChem CID7866632
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone
SMILESCc1cc(C(=O)CSc2nncn2C)c(C)c(C)c1C
InChIInChI=1S/C15H19N3OS/c1-9-6-13(12(4)11(3)10(9)2)14(19)7-20-15-17-16-8-18(15)5/h6,8H,7H2,1-5H3
InChIKeyNWCRXCCXFXISNG-UHFFFAOYSA-N
XLogP3.02
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78763757
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2515214
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2551971
1-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7866497
1-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7866515
3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 2385589
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropanethial
CID 54472324
1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2515001
3-[4-(2-methylpropyl)-5-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 55385710
ethyl 2,4-dimethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 2513676
2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone
CID 37196105
1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2097401

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone (CID 7866632) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone is Cc1cc(C(=O)CSc2nncn2C)c(C)c(C)c1C.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone?
The InChIKey is NWCRXCCXFXISNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-9-6-13(12(4)11(3)10(9)2)14(19)7-20-15-17-16-8-18(15)5/h6,8H,7H2,1-5H3.
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone?
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone has a molecular weight of 289.40 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone is sourced from PubChem (CID 7866632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).