1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

C21H16N4O2S — CID 126610028

IUPAC1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1n[nH]c(-c2ccc(-c3ccc4c(c3)[nH]c3ccccc34)o2)n1
InChIInChI=1S/C21H16N4O2S/c1-12(26)11-28-21-23-20(24-25-21)19-9-8-18(27-19)13-6-7-15-14-4-2-3-5-16(14)22-17(15)10-13/h2-10,22H,11H2,1H3,(H,23,24,25)
InChIKeyKYDMHCIAGVXUJO-UHFFFAOYSA-N
MW388.45 g/mol
LogP5.05
Rot. Bonds5

About 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 126610028) has the molecular formula C21H16N4O2S and a molecular weight of 388.45 g/mol. Its IUPAC name is 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
PubChem CID126610028
Molecular FormulaC21H16N4O2S
Molecular Weight388.45 g/mol
Exact Mass388.10
IUPAC Name1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1n[nH]c(-c2ccc(-c3ccc4c(c3)[nH]c3ccccc34)o2)n1
InChIInChI=1S/C21H16N4O2S/c1-12(26)11-28-21-23-20(24-25-21)19-9-8-18(27-19)13-6-7-15-14-4-2-3-5-16(14)22-17(15)10-13/h2-10,22H,11H2,1H3,(H,23,24,25)
InChIKeyKYDMHCIAGVXUJO-UHFFFAOYSA-N
XLogP5.05
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.45
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 126610028) is 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is CC(=O)CSc1n[nH]c(-c2ccc(-c3ccc4c(c3)[nH]c3ccccc34)o2)n1.
What is the InChIKey of 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is KYDMHCIAGVXUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2S/c1-12(26)11-28-21-23-20(24-25-21)19-9-8-18(27-19)13-6-7-15-14-4-2-3-5-16(14)22-17(15)10-13/h2-10,22H,11H2,1H3,(H,23,24,25).
What are the key properties of 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 388.45 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 126610028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).