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

C22H17N3O2S — CID 18132820

IUPAC1-(9H-fluoren-3-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nncn1Cc1ccco1)c1ccc2c(c1)-c1ccccc1C2
InChIInChI=1S/C22H17N3O2S/c26-21(13-28-22-24-23-14-25(22)12-18-5-3-9-27-18)17-8-7-16-10-15-4-1-2-6-19(15)20(16)11-17/h1-9,11,14H,10,12-13H2
InChIKeySMJPGXMVNLXSHL-UHFFFAOYSA-N
MW387.46 g/mol
LogP4.47
Rot. Bonds6

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

1-(9H-fluoren-3-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 18132820) has the molecular formula C22H17N3O2S and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-(9H-fluoren-3-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(9H-fluoren-3-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID18132820
Molecular FormulaC22H17N3O2S
Molecular Weight387.46 g/mol
Exact Mass387.10
IUPAC Name1-(9H-fluoren-3-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nncn1Cc1ccco1)c1ccc2c(c1)-c1ccccc1C2
InChIInChI=1S/C22H17N3O2S/c26-21(13-28-22-24-23-14-25(22)12-18-5-3-9-27-18)17-8-7-16-10-15-4-1-2-6-19(15)20(16)11-17/h1-9,11,14H,10,12-13H2
InChIKeySMJPGXMVNLXSHL-UHFFFAOYSA-N
XLogP4.47
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18132822
1-(9H-fluoren-3-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 9108642
N-[4-[2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide
CID 17472920
1-(9H-fluoren-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylethanone
CID 7467328
1-(2,5-difluorophenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 47016643
2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 18132828
1-(5-bromothiophen-2-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18132789
2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 17435078
N-(2,6-diethylphenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46407045
N-(2,4-difluorophenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17435197
2-(1H-benzimidazol-2-ylsulfanyl)-1-(9H-fluoren-3-yl)ethanone
CID 2420704
1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18132889

Frequently Asked Questions

What is the IUPAC name of 1-(9H-fluoren-3-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(9H-fluoren-3-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 18132820) is 1-(9H-fluoren-3-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(9H-fluoren-3-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(9H-fluoren-3-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1nncn1Cc1ccco1)c1ccc2c(c1)-c1ccccc1C2.
What is the InChIKey of 1-(9H-fluoren-3-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is SMJPGXMVNLXSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2S/c26-21(13-28-22-24-23-14-25(22)12-18-5-3-9-27-18)17-8-7-16-10-15-4-1-2-6-19(15)20(16)11-17/h1-9,11,14H,10,12-13H2.
What are the key properties of 1-(9H-fluoren-3-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(9H-fluoren-3-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 387.46 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9H-fluoren-3-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 18132820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).