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

C17H13N3O2S2 — CID 126610036

IUPAC1-[[5-[5-(1-benzothiophen-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1n[nH]c(-c2ccc(-c3ccc4sccc4c3)o2)n1
InChIInChI=1S/C17H13N3O2S2/c1-10(21)9-24-17-18-16(19-20-17)14-4-3-13(22-14)11-2-5-15-12(8-11)6-7-23-15/h2-8H,9H2,1H3,(H,18,19,20)
InChIKeyJGGAOFGEACGQQA-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.63
Rot. Bonds5

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

1-[[5-[5-(1-benzothiophen-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 126610036) has the molecular formula C17H13N3O2S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-[[5-[5-(1-benzothiophen-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-[5-(1-benzothiophen-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
PubChem CID126610036
Molecular FormulaC17H13N3O2S2
Molecular Weight355.44 g/mol
Exact Mass355.04
IUPAC Name1-[[5-[5-(1-benzothiophen-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1n[nH]c(-c2ccc(-c3ccc4sccc4c3)o2)n1
InChIInChI=1S/C17H13N3O2S2/c1-10(21)9-24-17-18-16(19-20-17)14-4-3-13(22-14)11-2-5-15-12(8-11)6-7-23-15/h2-8H,9H2,1H3,(H,18,19,20)
InChIKeyJGGAOFGEACGQQA-UHFFFAOYSA-N
XLogP4.63
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[5-[5-(1-benzothiophen-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-[[5-[5-(4-methoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 123215802
1-[[5-[5-(7-ethoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610065
1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610028
1-[[5-[5-(6-chloro-3-pyridinyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610020
2-[[5-[5-(4-methoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118480063
2-[[5-[5-(4-methoxy-3-methylphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 123258149
2-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-1H-indole-5-carbonitrile
CID 137141177
2-[[5-[5-(3,5-dichlorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118479914
1-[[5-(3,4-dihydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 137141190
4-[[3-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]phenoxy]methyl]benzonitrile
CID 126610032
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7896774
2-[[5-(5-quinolin-3-ylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118480029

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[5-(1-benzothiophen-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-[5-(1-benzothiophen-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 126610036) is 1-[[5-[5-(1-benzothiophen-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-[5-(1-benzothiophen-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-[5-(1-benzothiophen-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is CC(=O)CSc1n[nH]c(-c2ccc(-c3ccc4sccc4c3)o2)n1.
What is the InChIKey of 1-[[5-[5-(1-benzothiophen-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is JGGAOFGEACGQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S2/c1-10(21)9-24-17-18-16(19-20-17)14-4-3-13(22-14)11-2-5-15-12(8-11)6-7-23-15/h2-8H,9H2,1H3,(H,18,19,20).
What are the key properties of 1-[[5-[5-(1-benzothiophen-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
1-[[5-[5-(1-benzothiophen-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 355.44 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[5-(1-benzothiophen-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 126610036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).