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

C16H15N3O2S — CID 715335

IUPAC1-(3,4-dimethylphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(C(=O)CSc2n[nH]c(-c3ccco3)n2)cc1C
InChIInChI=1S/C16H15N3O2S/c1-10-5-6-12(8-11(10)2)13(20)9-22-16-17-15(18-19-16)14-4-3-7-21-14/h3-8H,9H2,1-2H3,(H,17,18,19)
InChIKeyTWPWIOPOTYHYES-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.66
Rot. Bonds5

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

1-(3,4-dimethylphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 715335) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID715335
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name1-(3,4-dimethylphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(C(=O)CSc2n[nH]c(-c3ccco3)n2)cc1C
InChIInChI=1S/C16H15N3O2S/c1-10-5-6-12(8-11(10)2)13(20)9-22-16-17-15(18-19-16)14-4-3-7-21-14/h3-8H,9H2,1-2H3,(H,17,18,19)
InChIKeyTWPWIOPOTYHYES-UHFFFAOYSA-N
XLogP3.66
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 715335) is 1-(3,4-dimethylphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1ccc(C(=O)CSc2n[nH]c(-c3ccco3)n2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is TWPWIOPOTYHYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-10-5-6-12(8-11(10)2)13(20)9-22-16-17-15(18-19-16)14-4-3-7-21-14/h3-8H,9H2,1-2H3,(H,17,18,19).
What are the key properties of 1-(3,4-dimethylphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3,4-dimethylphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 313.38 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 715335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).