1-(4-chlorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C16H14ClN3O2S — CID 648717

IUPAC1-(4-chlorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1occc1-c1nnc(SCC(=O)c2ccc(Cl)cc2)n1C
InChIInChI=1S/C16H14ClN3O2S/c1-10-13(7-8-22-10)15-18-19-16(20(15)2)23-9-14(21)11-3-5-12(17)6-4-11/h3-8H,9H2,1-2H3
InChIKeyZZLLARIGQJCNGD-UHFFFAOYSA-N
MW347.83 g/mol
LogP4.01
Rot. Bonds5

About 1-(4-chlorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-chlorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 648717) has the molecular formula C16H14ClN3O2S and a molecular weight of 347.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID648717
Molecular FormulaC16H14ClN3O2S
Molecular Weight347.83 g/mol
Exact Mass347.05
IUPAC Name1-(4-chlorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1occc1-c1nnc(SCC(=O)c2ccc(Cl)cc2)n1C
InChIInChI=1S/C16H14ClN3O2S/c1-10-13(7-8-22-10)15-18-19-16(20(15)2)23-9-14(21)11-3-5-12(17)6-4-11/h3-8H,9H2,1-2H3
InChIKeyZZLLARIGQJCNGD-UHFFFAOYSA-N
XLogP4.01
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.83
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 648717) is 1-(4-chlorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1occc1-c1nnc(SCC(=O)c2ccc(Cl)cc2)n1C.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is ZZLLARIGQJCNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2S/c1-10-13(7-8-22-10)15-18-19-16(20(15)2)23-9-14(21)11-3-5-12(17)6-4-11/h3-8H,9H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 347.83 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 648717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).