1-(9H-fluoren-3-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C20H19N3OS — CID 9108642

IUPAC1-(9H-fluoren-3-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC(C)n1cnnc1SCC(=O)c1ccc2c(c1)-c1ccccc1C2
InChIInChI=1S/C20H19N3OS/c1-13(2)23-12-21-22-20(23)25-11-19(24)16-8-7-15-9-14-5-3-4-6-17(14)18(15)10-16/h3-8,10,12-13H,9,11H2,1-2H3
InChIKeyZIMVNHCJKJAQDI-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.41
Rot. Bonds5

About 1-(9H-fluoren-3-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(9H-fluoren-3-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 9108642) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-(9H-fluoren-3-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(9H-fluoren-3-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID9108642
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name1-(9H-fluoren-3-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC(C)n1cnnc1SCC(=O)c1ccc2c(c1)-c1ccccc1C2
InChIInChI=1S/C20H19N3OS/c1-13(2)23-12-21-22-20(23)25-11-19(24)16-8-7-15-9-14-5-3-4-6-17(14)18(15)10-16/h3-8,10,12-13H,9,11H2,1-2H3
InChIKeyZIMVNHCJKJAQDI-UHFFFAOYSA-N
XLogP4.41
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(9H-fluoren-3-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(9H-fluoren-3-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 9108642) is 1-(9H-fluoren-3-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(9H-fluoren-3-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(9H-fluoren-3-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CC(C)n1cnnc1SCC(=O)c1ccc2c(c1)-c1ccccc1C2.
What is the InChIKey of 1-(9H-fluoren-3-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is ZIMVNHCJKJAQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-13(2)23-12-21-22-20(23)25-11-19(24)16-8-7-15-9-14-5-3-4-6-17(14)18(15)10-16/h3-8,10,12-13H,9,11H2,1-2H3.
What are the key properties of 1-(9H-fluoren-3-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(9H-fluoren-3-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 349.46 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9H-fluoren-3-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 9108642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).