1-(2,5-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C17H16N4OS — CID 735687

IUPAC1-(2,5-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1ccc(C)c(C(=O)CSc2n[nH]c(-c3ccncc3)n2)c1
InChIInChI=1S/C17H16N4OS/c1-11-3-4-12(2)14(9-11)15(22)10-23-17-19-16(20-21-17)13-5-7-18-8-6-13/h3-9H,10H2,1-2H3,(H,19,20,21)
InChIKeyQZTWSDNLYXWCBK-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.46
Rot. Bonds5

About 1-(2,5-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(2,5-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 735687) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID735687
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name1-(2,5-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1ccc(C)c(C(=O)CSc2n[nH]c(-c3ccncc3)n2)c1
InChIInChI=1S/C17H16N4OS/c1-11-3-4-12(2)14(9-11)15(22)10-23-17-19-16(20-21-17)13-5-7-18-8-6-13/h3-9H,10H2,1-2H3,(H,19,20,21)
InChIKeyQZTWSDNLYXWCBK-UHFFFAOYSA-N
XLogP3.46
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 735687) is 1-(2,5-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1ccc(C)c(C(=O)CSc2n[nH]c(-c3ccncc3)n2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is QZTWSDNLYXWCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-11-3-4-12(2)14(9-11)15(22)10-23-17-19-16(20-21-17)13-5-7-18-8-6-13/h3-9H,10H2,1-2H3,(H,19,20,21).
What are the key properties of 1-(2,5-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2,5-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 324.41 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 735687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).